CID 16134027

6-[(amino-dichloro-heptahydroxy-hexaoxo-[?]carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C66H55Cl2N9O20S
SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)[C@@H]3C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@@H]6C(=O)N[C@@H]([C@@H](C7=CC(=C(C=C7)OC8=CC9=CC(=C8O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C4=CC(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@H]9C(=O)N6)C=C1)Cl)Cl)O)C(=O)N3)O)C(=O)O)C
InChI
InChI=1S/C66H55Cl2N9O20S/c1-66(2)55(65(93)94)77-63(92)52(64(77)98-66)76-61(90)50-33-21-30(79)22-39(82)45(33)32-15-25(5-7-37(32)80)47-58(87)75-51(62(91)74-50)53(83)26-6-10-41(35(68)16-26)97-44-19-28-18-43(54(44)84)96-40-9-3-23(11-34(40)67)12-36-56(85)71-48(59(88)73-49(28)60(89)72-47)27-13-29(78)20-31(14-27)95-42-17-24(4-8-38(42)81)46(69)57(86)70-36/h3-11,13-22,36,46-53,55,64,78-84H,12,69H2,1-2H3,(H,70,86)(H,71,85)(H,72,89)(H,73,88)(H,74,91)(H,75,87)(H,76,90)(H,93,94)/t36-,46-,47-,48+,49-,50+,51+,52?,53-,55?,64?/m1/s1
InChIKey
ORQHBIIDOWQQLG-LJFIFVIVSA-N
Compound name
6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1395.2661 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1396.2734 297.0
[M+Na]+ 1418.2553 311.6
[M-H]- 1394.2588 296.7
[M+NH4]+ 1413.2999 301.0
[M+K]+ 1434.2293 294.1
[M+H-H2O]+ 1378.2634 290.3
[M+HCOO]- 1440.2643 301.3
[M+CH3COO]- 1454.2800 302.1
[M+Na-2H]- 1416.2408 300.3
[M]+ 1395.2656 311.2
[M]- 1395.2666 311.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.