CID 5280493

Leukotriene c4

Structural Information

Molecular Formula
C30H47N3O9S
SMILES
CCCCC/C=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
InChI
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
InChIKey
GWNVDXQDILPJIG-NXOLIXFESA-N
Compound name
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1326
References

10962
Patents

625.3033 Da
Monoisotopic Mass

0.7
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