CID 52921902

14,15-hepoxilin a3-c (11s)

Structural Information

Molecular Formula
C30H49N3O10S
SMILES
CCCCC[C@@H]([C@@H](/C=C/[C@H](C/C=C\C/C=C\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/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1
InChIKey
JHBHHPKTNQAMGQ-MHUJEVIJSA-N
Compound name
(5Z,8Z,11S,12E,14R,15S)-14-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-11,15-dihydroxyicosa-5,8,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

643.31384 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.32112 244.3
[M+Na]+ 666.30306 249.9
[M-H]- 642.30656 249.4
[M+NH4]+ 661.34766 248.1
[M+K]+ 682.27700 248.7
[M+H-H2O]+ 626.31110 240.9
[M+HCOO]- 688.31204 221.5
[M+CH3COO]- 702.32769 265.3
[M+Na-2H]- 664.28851 230.3
[M]+ 643.31329 233.8
[M]- 643.31439 233.8
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

No patent data available for this compound.