CID 126961205

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

Structural Information

Molecular Formula
C18H27NO5
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CC=O
InChI
InChI=1S/C18H27NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,10,12-14,17H,3,6-9,11H2,1-2H3,(H,19,22)(H,23,24)/b5-4-/t12-,13+,14-,17-/m0/s1
InChIKey
BLZRWMJJRGXFHK-RAJZRIHCSA-N
Compound name
(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

337.18893 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.196206 183.4
[M+Na]+ 360.178148 185.5
[M-H]- 336.181654 184.1
[M+NH4]+ 355.222753 197.3
[M+K]+ 376.152088 182.9
[M+H-H2O]+ 320.186190 177.1
[M+HCOO]- 382.187131 200.3
[M+CH3COO]- 396.202781 212.3
[M+Na-2H]- 358.163596 176.9
[M]+ 337.18838142 183.5
[M]- 337.18947858 183.5
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.