CID 101864665

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

Structural Information

Molecular Formula
C18H29NO5
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CCO
InChI
InChI=1S/C18H29NO5/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/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/b5-4-/t12-,13+,14-,17-/m0/s1
InChIKey
TXHIPUZLOILIIU-RAJZRIHCSA-N
Compound name
(2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

339.20456 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.211836 185.4
[M+Na]+ 362.193778 186.7
[M-H]- 338.197284 184.6
[M+NH4]+ 357.238383 198.6
[M+K]+ 378.167718 183.9
[M+H-H2O]+ 322.201820 179.1
[M+HCOO]- 384.202761 200.5
[M+CH3COO]- 398.218411 210.8
[M+Na-2H]- 360.179226 178.3
[M]+ 339.20401142 184.2
[M]- 339.20510858 184.2
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.