CID 163358949

Preaspterpenacid acid ii

Structural Information

Molecular Formula
C25H42O2
SMILES
C[C@H]1CC[C@]23[C@H](CC[C@H]2[C@@]3([C@@]4([C@@H]1C[C@]5(CC[C@@H]([C@@H]5C4)C(C)C)C)O)CO)C
InChI
InChI=1S/C25H42O2/c1-15(2)18-9-10-22(5)12-19-16(3)8-11-23-17(4)6-7-21(23)24(23,14-26)25(19,27)13-20(18)22/h15-21,26-27H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21+,22+,23-,24-,25+/m0/s1
InChIKey
TXPAICIGWPMOFA-WFXAGTFYSA-N
Compound name
(1R,2S,3R,6S,7S,10S,11R,13R,16R,17S)-2-(hydroxymethyl)-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.31848 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.32576 180.5
[M+Na]+ 397.30770 187.1
[M+NH4]+ 392.35230 194.1
[M+K]+ 413.28164 180.8
[M-H]- 373.31120 188.6
[M+Na-2H]- 395.29315 185.4
[M]+ 374.31793 185.3
[M]- 374.31903 185.3
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

No patent data available for this compound.