CID 42607303

Eoxin c4

Structural Information

Molecular Formula
C30H47N3O9S
SMILES
CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1
InChIKey
OBQVBASHEWLKCQ-PKBWNXTMSA-N
Compound name
(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

69
Patents

625.3033 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.31058 242.7
[M+Na]+ 648.29252 250.2
[M-H]- 624.29602 247.5
[M+NH4]+ 643.33712 247.0
[M+K]+ 664.26646 247.9
[M+H-H2O]+ 608.30056 239.9
[M+HCOO]- 670.30150 224.8
[M+CH3COO]- 684.31715 262.8
[M+Na-2H]- 646.27797 229.5
[M]+ 625.30275 232.5
[M]- 625.30385 232.5
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