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
1
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]+ 618.30548 247.7
[M+Na]+ 640.28742 254.4
[M-H]- 616.29092 251.4
[M+NH4]+ 635.33202 252.9
[M+K]+ 656.26136 251.3
[M+H-H2O]+ 600.29546 245.7
[M+HCOO]- 662.29640 232.7
[M+CH3COO]- 676.31205 262.7
[M+Na-2H]- 638.27287 233.6
[M]+ 617.29765 239.2
[M]- 617.29875 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.