CID 146684731

[d-asp3,ser7]mc-htyr

Structural Information

Molecular Formula
C51H72N10O14
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H72N10O14/c1-28(24-29(2)41(75-5)25-33-10-7-6-8-11-33)13-19-35-30(3)44(66)60-38(49(71)72)21-22-42(64)57-40(27-62)48(70)55-31(4)45(67)59-37(20-16-32-14-17-34(63)18-15-32)47(69)61-39(50(73)74)26-43(65)56-36(46(68)58-35)12-9-23-54-51(52)53/h6-8,10-11,13-15,17-19,24,29-31,35-41,62-63H,9,12,16,20-23,25-27H2,1-5H3,(H,55,70)(H,56,65)(H,57,64)(H,58,68)(H,59,67)(H,60,66)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-13+,28-24+/t29-,30-,31+,35-,36-,37-,38+,39+,40-,41-/m0/s1
InChIKey
OAOGBTSKBZVXOB-FQYRTJBPSA-N
Compound name
(2S,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

1048.523 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5303 303.7
[M+Na]+ 1071.5122 303.0
[M-H]- 1047.5157 294.1
[M+NH4]+ 1066.5568 299.4
[M+K]+ 1087.4862 281.8
[M+H-H2O]+ 1031.5203 268.7
[M+HCOO]- 1093.5212 299.4
[M+CH3COO]- 1107.5369 301.6
[M+Na-2H]- 1069.4977 314.0
[M]+ 1048.5225 312.2
[M]- 1048.5235 312.2
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.