CID 101864668

(3r, 7s)-12cooh-ja-ile

Structural Information

Molecular Formula
C18H27NO6
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CC(=O)O
InChI
InChI=1S/C18H27NO6/c1-3-11(2)17(18(24)25)19-15(21)10-12-8-9-14(20)13(12)6-4-5-7-16(22)23/h4-5,11-13,17H,3,6-10H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)/b5-4-/t11-,12+,13-,17-/m0/s1
InChIKey
JGWHHQHWBOQVJU-SIEWLTCVSA-N
Compound name
(2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxybut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

353.18384 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19112 185.9
[M+Na]+ 376.17306 187.1
[M-H]- 352.17656 185.2
[M+NH4]+ 371.21766 198.2
[M+K]+ 392.14700 185.0
[M+H-H2O]+ 336.18110 179.8
[M+HCOO]- 398.18204 200.4
[M+CH3COO]- 412.19769 213.2
[M+Na-2H]- 374.15851 178.0
[M]+ 353.18329 184.9
[M]- 353.18439 184.9
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.