CID 42607303

14,15-leukotriene 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

70
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.