CID 174013

63983-53-9

Structural Information

Molecular Formula
C20H34O6
SMILES
CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O
InChI
InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1
InChIKey
KBHLXKOKUVJZIS-MKXGPGLRSA-N
Compound name
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

11
Patents

370.23553 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.242806 193.1
[M+Na]+ 393.224748 194.6
[M-H]- 369.228254 190.7
[M+NH4]+ 388.269353 204.9
[M+K]+ 409.198688 191.2
[M+H-H2O]+ 353.232790 187.1
[M+HCOO]- 415.233731 205.9
[M+CH3COO]- 429.249381 213.7
[M+Na-2H]- 391.210196 185.0
[M]+ 370.23498142 195.0
[M]- 370.23607858 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe