CID 16132368

Antibiotic a 41030c

Structural Information

Molecular Formula
C64H54Cl3N7O23
SMILES
C1C2C(=O)NC(C3=CC(=CC(=C3)OC4=C(C=CC(=C4)C(C(=O)N2)N)OC5C(C(C(C(O5)CO)O)O)O)O)C(=O)NC6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C9C(=O)NC(C2=C(C(=CC(=C2)O)O)C2=C(C(=CC(=C2)C(C(=O)N9)NC6=O)Cl)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C64H54Cl3N7O23/c65-32-7-21-1-4-37(32)94-41-15-26-16-42(53(41)81)95-38-5-3-23(12-33(38)66)51(79)50-62(90)73-49(63(91)92)30-18-28(77)19-36(78)44(30)31-11-25(13-34(67)52(31)80)47(61(89)74-50)71-60(88)48(26)72-59(87)46-24-9-27(76)17-29(10-24)93-40-14-22(45(68)58(86)69-35(8-21)57(85)70-46)2-6-39(40)96-64-56(84)55(83)54(82)43(20-75)97-64/h1-7,9-19,35,43,45-51,54-56,64,75-84H,8,20,68H2,(H,69,86)(H,70,85)(H,71,88)(H,72,87)(H,73,90)(H,74,89)(H,91,92)
InChIKey
ZADJTTUAVDYGPY-UHFFFAOYSA-N
Compound name
22-amino-5,15,43-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

0
References

9
Patents

1393.2336 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1394.2409 284.3
[M+Na]+ 1416.2228 299.2
[M-H]- 1392.2263 283.9
[M+NH4]+ 1411.2674 288.4
[M+K]+ 1432.1968 281.1
[M+H-H2O]+ 1376.2309 278.8
[M+HCOO]- 1438.2318 289.0
[M+CH3COO]- 1452.2475 290.2
[M+Na-2H]- 1414.2083 290.4
[M]+ 1393.2331 297.3
[M]- 1393.2341 297.3
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

patents stripe