CID 162932053

(3z,5e,7e,9r,10s)-9-[(2r)-2-acetamido-2-carboxyethyl]sulfanyl-10-hydroxytetradeca-3,5,7-trienedioic acid

Structural Information

Molecular Formula
C19H27NO8S
SMILES
CC(=O)N[C@@H](CS[C@H](/C=C/C=C/C=C\CC(=O)O)[C@H](CCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C19H27NO8S/c1-13(21)20-14(19(27)28)12-29-16(15(22)8-7-11-18(25)26)9-5-3-2-4-6-10-17(23)24/h2-6,9,14-16,22H,7-8,10-12H2,1H3,(H,20,21)(H,23,24)(H,25,26)(H,27,28)/b3-2+,6-4-,9-5+/t14-,15-,16+/m0/s1
InChIKey
DQZAODKDYPISGR-FFIQXXPOSA-N
Compound name
(3Z,5E,7E,9R,10S)-9-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-10-hydroxytetradeca-3,5,7-trienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.14575 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.15303 207.8
[M+Na]+ 452.13497 213.9
[M-H]- 428.13847 208.3
[M+NH4]+ 447.17957 211.1
[M+K]+ 468.10891 209.1
[M+H-H2O]+ 412.14301 194.4
[M+HCOO]- 474.14395 202.1
[M+CH3COO]- 488.15960 219.7
[M+Na-2H]- 450.12042 197.6
[M]+ 429.14520 202.7
[M]- 429.14630 202.7
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.