CID 155802359

Dtxsid901334706

Structural Information

Molecular Formula
C52H78N10O13
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(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C52H78N10O13/c1-28(2)23-39-48(69)60-40(24-29(3)4)49(70)61-41(51(73)74)27-43(64)56-37(17-14-22-55-52(53)54)47(68)57-36(19-18-30(5)25-31(6)42(75-34(9)63)26-35-15-12-11-13-16-35)32(7)45(66)58-38(50(71)72)20-21-44(65)62(10)33(8)46(67)59-39/h11-13,15-16,18-19,25,28-29,31-32,36-42H,8,14,17,20-24,26-27H2,1-7,9-10H3,(H,56,64)(H,57,68)(H,58,66)(H,59,67)(H,60,69)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b19-18+,30-25+/t31-,32-,36-,37-,38+,39+,40-,41+,42-/m0/s1
InChIKey
UJEVEFCMHNHXFQ-LIKYXQTASA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,19-dimethyl-2-methylidene-5,8-bis(2-methylpropyl)-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

1050.575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.5823 318.4
[M+Na]+ 1073.5642 316.1
[M-H]- 1049.5677 310.5
[M+NH4]+ 1068.6088 313.9
[M+K]+ 1089.5382 292.5
[M+H-H2O]+ 1033.5723 283.3
[M+HCOO]- 1095.5732 313.7
[M+CH3COO]- 1109.5889 315.5
[M+Na-2H]- 1071.5497 329.9
[M]+ 1050.5745 329.6
[M]- 1050.5755 329.6
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.