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]+ 340.21184 185.4
[M+Na]+ 362.19378 186.7
[M-H]- 338.19728 184.6
[M+NH4]+ 357.23838 198.6
[M+K]+ 378.16772 183.9
[M+H-H2O]+ 322.20182 179.1
[M+HCOO]- 384.20276 200.5
[M+CH3COO]- 398.21841 210.8
[M+Na-2H]- 360.17923 178.3
[M]+ 339.20401 184.2
[M]- 339.20511 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.