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

7
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

literature stripe

Patent stripe

patents stripe