CID 155802145

[d-asp(3),mser7]mc-ry

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](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CCCN=C(N)N)C(=O)O)CC2=CC=C(C=C2)O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H72N10O14/c1-28(23-29(2)41(75-6)25-32-11-8-7-9-12-32)14-19-35-30(3)44(66)59-37(49(71)72)20-21-43(65)61(5)40(27-62)48(70)55-31(4)45(67)58-36(13-10-22-54-51(52)53)46(68)60-39(50(73)74)26-42(64)56-38(47(69)57-35)24-33-15-17-34(63)18-16-33/h7-9,11-12,14-19,23,29-31,35-41,62-63H,10,13,20-22,24-27H2,1-6H3,(H,55,70)(H,56,64)(H,57,69)(H,58,67)(H,59,66)(H,60,68)(H,71,72)(H,73,74)(H4,52,53,54)/b19-14+,28-23+/t29-,30-,31+,35-,36-,37+,38-,39+,40-,41-/m0/s1
InChIKey
JXIGYFDYIBIRMX-VODXBEFOSA-N
Compound name
(2S,5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-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

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5303 307.3
[M+Na]+ 1071.5122 307.0
[M-H]- 1047.5157 298.0
[M+NH4]+ 1066.5568 303.1
[M+K]+ 1087.4862 284.7
[M+H-H2O]+ 1031.5203 272.6
[M+HCOO]- 1093.5212 303.1
[M+CH3COO]- 1107.5369 305.2
[M+Na-2H]- 1069.4977 317.7
[M]+ 1048.5225 316.6
[M]- 1048.5235 316.6
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.