CID 484413

Sigldxacbdhkfl-laubaehrsa-n

Structural Information

Molecular Formula
C21H33NO
SMILES
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1OC)N)(CCCC3(C)C)C
InChI
InChI=1S/C21H33NO/c1-13(2)18-14-8-9-17-20(3,4)10-7-11-21(17,5)15(14)12-16(22)19(18)23-6/h12-13,17H,7-11,22H2,1-6H3/t17-,21+/m0/s1
InChIKey
SIGLDXACBDHKFL-LAUBAEHRSA-N
Compound name
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.25623 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.26351 178.7
[M+Na]+ 338.24545 185.1
[M-H]- 314.24895 182.8
[M+NH4]+ 333.29005 199.5
[M+K]+ 354.21939 180.9
[M+H-H2O]+ 298.25349 172.3
[M+HCOO]- 360.25443 192.3
[M+CH3COO]- 374.27008 216.2
[M+Na-2H]- 336.23090 179.6
[M]+ 315.25568 176.1
[M]- 315.25678 176.1
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

No patent data available for this compound.