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]+ 338.19621 183.4
[M+Na]+ 360.17815 185.5
[M-H]- 336.18165 184.1
[M+NH4]+ 355.22275 197.3
[M+K]+ 376.15209 182.9
[M+H-H2O]+ 320.18619 177.1
[M+HCOO]- 382.18713 200.3
[M+CH3COO]- 396.20278 212.3
[M+Na-2H]- 358.16360 176.9
[M]+ 337.18838 183.5
[M]- 337.18948 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.