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]+ 329.211136 180.5
[M+Na]+ 351.193078 186.4
[M-H]- 327.196584 184.3
[M+NH4]+ 346.237683 200.9
[M+K]+ 367.167018 181.2
[M+H-H2O]+ 311.201120 174.5
[M+HCOO]- 373.202061 191.6
[M+CH3COO]- 387.217711 189.9
[M+Na-2H]- 349.178526 179.7
[M]+ 328.20331142 177.4
[M]- 328.20440858 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.