CID 118229906

Schembl16902969

Structural Information

Molecular Formula
C23H40O4
SMILES
CC(C)C1CCC2C(C1)CCC3C2(CCCC3(C)C(=O)OCC(CO)O)C
InChI
InChI=1S/C23H40O4/c1-15(2)16-6-8-19-17(12-16)7-9-20-22(19,3)10-5-11-23(20,4)21(26)27-14-18(25)13-24/h15-20,24-25H,5-14H2,1-4H3
InChIKey
QDAHXOHVZWVIKO-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

380.29266 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.299936 197.3
[M+Na]+ 403.281878 197.3
[M-H]- 379.285384 196.5
[M+NH4]+ 398.326483 213.2
[M+K]+ 419.255818 194.3
[M+H-H2O]+ 363.289920 191.6
[M+HCOO]- 425.290861 200.8
[M+CH3COO]- 439.306511 218.5
[M+Na-2H]- 401.267326 193.5
[M]+ 380.29211142 190.8
[M]- 380.29320858 190.8
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

patents stripe