CID 92222093

16996-09-1

Structural Information

Molecular Formula
C21H28O3
SMILES
CC1=C(C=CC2=C1C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C(=O)OC
InChI
InChI=1S/C21H28O3/c1-12-15(20(23)24-3)6-7-16-17-5-4-13-10-14(22)8-9-21(13,2)19(17)11-18(12)16/h6-7,13-14,17,19,22H,4-5,8-11H2,1-3H3/t13-,14-,17-,19-,21-/m0/s1
InChIKey
ZTBRNZLGPIXABM-JAFFKRQRSA-N
Compound name
methyl (3S,4aS,6aR,11aS,11bS)-3-hydroxy-10,11b-dimethyl-1,2,3,4,4a,5,6,6a,11,11a-decahydrobenzo[a]fluorene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.20386 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 180.5
[M+Na]+ 351.19308 186.4
[M-H]- 327.19658 184.3
[M+NH4]+ 346.23768 200.9
[M+K]+ 367.16702 181.2
[M+H-H2O]+ 311.20112 174.5
[M+HCOO]- 373.20206 191.6
[M+CH3COO]- 387.21771 189.9
[M+Na-2H]- 349.17853 179.7
[M]+ 328.20331 177.4
[M]- 328.20441 177.4
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.