CID 56843497

Brn 4567056

Structural Information

Molecular Formula
C27H43NO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)CNC)[C@]4(CC[C@H](C([C@@H]4CO)(C)C)O)C
InChI
InChI=1S/C27H43NO3/c1-24(2)22(15-29)26(4,13-10-23(24)30)21-9-12-25(3)19(18-11-14-31-16-18)7-8-20(25)27(21,5)17-28-6/h8,11,14,16,19,21-23,28-30H,7,9-10,12-13,15,17H2,1-6H3/t19-,21?,22-,23+,25-,26+,27?/m0/s1
InChIKey
OVGUELVDXIZLIA-RKOXEDOSSA-N
Compound name
(1R,3R,4R)-4-[(1R,7aS)-1-(furan-3-yl)-4,7a-dimethyl-4-(methylaminomethyl)-2,5,6,7-tetrahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.32428 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.33156 201.6
[M+Na]+ 452.31350 207.2
[M-H]- 428.31700 209.5
[M+NH4]+ 447.35810 221.4
[M+K]+ 468.28744 202.3
[M+H-H2O]+ 412.32154 197.0
[M+HCOO]- 474.32248 213.2
[M+CH3COO]- 488.33813 228.6
[M+Na-2H]- 450.29895 199.7
[M]+ 429.32373 199.5
[M]- 429.32483 199.5
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.