CID 5280938

Leukotriene f4

Structural Information

Molecular Formula
C28H44N2O8S
SMILES
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1
InChIKey
PYSODLWHFWCFLV-VJBFNVCUSA-N
Compound name
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

58
Patents

568.28186 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.28914 236.8
[M+Na]+ 591.27108 247.4
[M+NH4]+ 586.31568 242.4
[M+K]+ 607.24502 243.3
[M-H]- 567.27458 241.8
[M+Na-2H]- 589.25653 243.7
[M]+ 568.28131 240.0
[M]- 568.28241 240.0
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