CID 49771359

Raoulic acid

Structural Information

Molecular Formula
C25H38O2
SMILES
CC(=CCC1CC(CCC2(C(CCC1=C)CC2C(=C)C)C)C(=C)C(=O)O)C
InChI
InChI=1S/C25H38O2/c1-16(2)8-10-20-14-21(19(6)24(26)27)12-13-25(7)22(11-9-18(20)5)15-23(25)17(3)4/h8,20-23H,3,5-6,9-15H2,1-2,4,7H3,(H,26,27)
InChIKey
AGTGBEMIMBKQTR-UHFFFAOYSA-N
Compound name
2-[1-methyl-6-(3-methylbut-2-enyl)-7-methylidene-12-prop-1-en-2-yl-4-bicyclo[8.2.0]dodecanyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

370.28717 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.29445 198.5
[M+Na]+ 393.27639 199.1
[M-H]- 369.27989 197.0
[M+NH4]+ 388.32099 204.2
[M+K]+ 409.25033 197.5
[M+H-H2O]+ 353.28443 192.0
[M+HCOO]- 415.28537 205.2
[M+CH3COO]- 429.30102 221.1
[M+Na-2H]- 391.26184 188.5
[M]+ 370.28662 199.0
[M]- 370.28772 199.0
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