CID 52921902

11(s),15(s)-dihydroxy-14(r)-(s-glutathionyl)-5(z),8(z),12(e)-icosatrienoate(2-)

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
1
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]+ 644.321116 244.3
[M+Na]+ 666.303058 249.9
[M-H]- 642.306564 249.4
[M+NH4]+ 661.347663 248.1
[M+K]+ 682.276998 248.7
[M+H-H2O]+ 626.311100 240.9
[M+HCOO]- 688.312041 221.5
[M+CH3COO]- 702.327691 265.3
[M+Na-2H]- 664.288506 230.3
[M]+ 643.31329142 233.8
[M]- 643.31438858 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.