CID 461807

5335-59-1

Structural Information

Molecular Formula
C21H29BrO2
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]2(CCC[C@]3(C)C(=O)OC)C)Br
InChI
InChI=1S/C21H29BrO2/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)22)9-6-10-21(18,4)19(23)24-5/h11-13,18H,6-10H2,1-5H3/t18-,20+,21+/m1/s1
InChIKey
KRUHQBUNFDJMRN-GIVPXCGWSA-N
Compound name
methyl (1S,4aR,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1351 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14238 188.5
[M+Na]+ 415.12432 197.2
[M-H]- 391.12782 195.1
[M+NH4]+ 410.16892 209.6
[M+K]+ 431.09826 186.0
[M+H-H2O]+ 375.13236 188.5
[M+HCOO]- 437.13330 199.0
[M+CH3COO]- 451.14895 219.8
[M+Na-2H]- 413.10977 190.3
[M]+ 392.13455 205.9
[M]- 392.13565 205.9
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.