CID 139031676

Q27144334

Structural Information

Molecular Formula
C19H27NO7S
SMILES
C(C[C@@H]([C@@H](/C=C/C=C/C=C\C=CCC(=O)O)SC[C@@H](C(=O)O)N)O)CC(=O)O
InChI
InChI=1S/C19H27NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,7-5?,10-6+/t14-,15-,16+/m0/s1
InChIKey
MAFGRSDWXFSHMK-GHPSTRGMSA-N
Compound name
(5Z,7E,9E,11R,12S)-11-[(2R)-2-amino-2-carboxyethyl]sulfanyl-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.15082 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15810 200.0
[M+Na]+ 436.14004 198.3
[M-H]- 412.14354 198.4
[M+NH4]+ 431.18464 200.4
[M+K]+ 452.11398 192.9
[M+H-H2O]+ 396.14808 192.8
[M+HCOO]- 458.14902 196.2
[M+CH3COO]- 472.16467 216.2
[M+Na-2H]- 434.12549 189.3
[M]+ 413.15027 193.9
[M]- 413.15137 193.9
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.