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 184.8
[M+Na]+ 362.19378 187.6
[M+NH4]+ 357.23838 187.1
[M+K]+ 378.16772 187.2
[M-H]- 338.19728 181.1
[M+Na-2H]- 360.17923 181.4
[M]+ 339.20401 183.1
[M]- 339.20511 183.1
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.