CID 9548805

Lipoxin c4

Structural Information

Molecular Formula
C30H47N3O10S
SMILES
CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1
InChIKey
CYCIJLWHNZKKBC-MTFYIJSJSA-N
Compound name
(5S,6R,7E,9E,11Z,13E,15S)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

641.2982 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.30548 242.1
[M+Na]+ 664.28742 248.4
[M-H]- 640.29092 248.1
[M+NH4]+ 659.33202 246.3
[M+K]+ 680.26136 246.7
[M+H-H2O]+ 624.29546 238.8
[M+HCOO]- 686.29640 220.3
[M+CH3COO]- 700.31205 264.2
[M+Na-2H]- 662.27287 228.7
[M]+ 641.29765 231.5
[M]- 641.29875 231.5
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.