CID 154700030

Ns00117742

Structural Information

Molecular Formula
C28H47N3O10S
SMILES
CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OOSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C28H47N3O10S/c1-2-3-4-8-11-14-21(15-12-9-6-5-7-10-13-16-25(33)34)40-41-42-20-23(27(37)30-19-26(35)36)31-24(32)18-17-22(29)28(38)39/h11-12,14-15,21-23H,2-10,13,16-20,29H2,1H3,(H,30,37)(H,31,32)(H,33,34)(H,35,36)(H,38,39)/b14-11-,15-12-/t21-,22-,23-/m0/s1
InChIKey
VQJMATDSMKWHGW-CBSAECKWSA-N
Compound name
(9Z,11S,12Z)-11-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylperoxyoctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

617.2982 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.305476 247.7
[M+Na]+ 640.287418 254.4
[M-H]- 616.290924 251.4
[M+NH4]+ 635.332023 252.9
[M+K]+ 656.261358 251.3
[M+H-H2O]+ 600.295460 245.7
[M+HCOO]- 662.296401 232.7
[M+CH3COO]- 676.312051 262.7
[M+Na-2H]- 638.272866 233.6
[M]+ 617.29765142 239.2
[M]- 617.29874858 239.2
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.