CID 71581075

14-carboxy-hexanor-lte3

Structural Information

Molecular Formula
C17H25NO7S
SMILES
C(C[C@@H]([C@@H](/C=C/C=C/C=C\CC(=O)O)SC[C@@H](C(=O)O)N)O)CC(=O)O
InChI
InChI=1S/C17H25NO7S/c18-12(17(24)25)11-26-14(13(19)7-6-10-16(22)23)8-4-2-1-3-5-9-15(20)21/h1-5,8,12-14,19H,6-7,9-11,18H2,(H,20,21)(H,22,23)(H,24,25)/b2-1+,5-3-,8-4+/t12-,13-,14+/m0/s1
InChIKey
AKPPXGOSRLMJLI-PYYRFDPSSA-N
Compound name
(3Z,5E,7E,9R,10S)-9-[(2R)-2-amino-2-carboxyethyl]sulfanyl-10-hydroxytetradeca-3,5,7-trienedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

387.13516 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14244 192.6
[M+Na]+ 410.12438 191.4
[M-H]- 386.12788 184.3
[M+NH4]+ 405.16898 194.9
[M+K]+ 426.09832 187.0
[M+H-H2O]+ 370.13242 185.6
[M+HCOO]- 432.13336 191.1
[M+CH3COO]- 446.14901 211.7
[M+Na-2H]- 408.10983 182.7
[M]+ 387.13461 192.1
[M]- 387.13571 192.1
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.