CID 171121263

Tog10

Structural Information

Molecular Formula
C28H43N3O9S
SMILES
CCC/C=C\CC(=O)CC(/C=C\C/C=C\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C28H43N3O9S/c1-2-3-4-9-12-20(32)17-21(13-10-7-5-6-8-11-14-25(34)35)41-19-23(27(38)30-18-26(36)37)31-24(33)16-15-22(29)28(39)40/h4-6,9-10,13,21-23H,2-3,7-8,11-12,14-19,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,36,37)(H,39,40)/b6-5-,9-4-,13-10-/t21?,22-,23-/m0/s1
InChIKey
SKKVPWLMSXAYQM-NZGCILPESA-N
Compound name
(5Z,8Z,14Z)-10-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-12-oxooctadeca-5,8,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.272 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.27928 238.4
[M+Na]+ 620.26122 247.2
[M-H]- 596.26472 244.4
[M+NH4]+ 615.30582 245.1
[M+K]+ 636.23516 244.1
[M+H-H2O]+ 580.26926 237.0
[M+HCOO]- 642.27020 222.9
[M+CH3COO]- 656.28585 259.7
[M+Na-2H]- 618.24667 226.6
[M]+ 597.27145 229.5
[M]- 597.27255 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.