CID 16133959

104581-72-8

Structural Information

Molecular Formula
C66H51Cl2N7O20
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)NC(=O)OCC5=CC=CC=C5)O)O)C(=O)N[C@@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H]9C(=O)N[C@@H](C2=C(C(=CC(=C2)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N9)NC6=O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C66H51Cl2N7O20/c67-39-14-28-6-12-45(39)94-48-21-33-22-49(58(48)82)95-46-13-9-31(19-40(46)68)57(81)56-64(88)73-55(65(89)90)38-24-35(77)25-44(80)50(38)37-18-29(7-10-42(37)78)51(61(85)74-56)71-63(87)54(33)72-62(86)53-32-16-34(76)23-36(17-32)93-47-20-30(8-11-43(47)79)52(60(84)69-41(15-28)59(83)70-53)75-66(91)92-26-27-4-2-1-3-5-27/h1-14,16-25,41,51-57,76-82H,15,26H2,(H,69,84)(H,70,83)(H,71,87)(H,72,86)(H,73,88)(H,74,85)(H,75,91)(H,89,90)/t41-,51-,52-,53+,54-,55+,56+,57-/m1/s1
InChIKey
ZCLBNATZKFCZDL-VFIHPRCOSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1331.2566 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1332.2639 290.0
[M+Na]+ 1354.2458 304.4
[M-H]- 1330.2493 289.6
[M+NH4]+ 1349.2904 293.8
[M+K]+ 1370.2198 285.3
[M+H-H2O]+ 1314.2539 281.6
[M+HCOO]- 1376.2548 294.3
[M+CH3COO]- 1390.2705 295.4
[M+Na-2H]- 1352.2313 293.9
[M]+ 1331.2561 304.9
[M]- 1331.2571 304.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.