CID 155802012

[mdha-cys7]mc-rr

Structural Information

Molecular Formula
C52H82N14O14S
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CSC[C@@H](C(=O)O)N)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C52H82N14O14S/c1-27(23-28(2)39(80-7)24-32-13-9-8-10-14-32)17-18-34-29(3)42(68)64-37(49(76)77)19-20-40(67)66(6)38(26-81-25-33(53)48(74)75)47(73)60-31(5)44(70)63-36(16-12-22-59-52(56)57)46(72)65-41(50(78)79)30(4)43(69)62-35(45(71)61-34)15-11-21-58-51(54)55/h8-10,13-14,17-18,23,28-31,33-39,41H,11-12,15-16,19-22,24-26,53H2,1-7H3,(H,60,73)(H,61,71)(H,62,69)(H,63,70)(H,64,68)(H,65,72)(H,74,75)(H,76,77)(H,78,79)(H4,54,55,58)(H4,56,57,59)/b18-17+,27-23+/t28-,29-,30-,31+,33-,34-,35-,36-,37+,38?,39-,41+/m0/s1
InChIKey
CIJTXBGCXWQIOD-GGAGTBMKSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1158.5856 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.5929 327.6
[M+Na]+ 1181.5748 324.5
[M-H]- 1157.5783 320.4
[M+NH4]+ 1176.6194 323.5
[M+K]+ 1197.5488 307.1
[M+H-H2O]+ 1141.5829 293.8
[M+HCOO]- 1203.5838 322.6
[M+CH3COO]- 1217.5995 323.9
[M+Na-2H]- 1179.5603 347.6
[M]+ 1158.5851 339.8
[M]- 1158.5861 339.8
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.