CID 56843500

Brn 4606122

Structural Information

Molecular Formula
C33H46ClNO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)CNCC4=CC=CC=C4Cl)[C@]5(CC[C@H](C([C@@H]5CO)(C)C)O)C
InChI
InChI=1S/C33H46ClNO3/c1-30(2)28(19-36)32(4,16-13-29(30)37)27-12-15-31(3)24(23-14-17-38-20-23)10-11-26(31)33(27,5)21-35-18-22-8-6-7-9-25(22)34/h6-9,11,14,17,20,24,27-29,35-37H,10,12-13,15-16,18-19,21H2,1-5H3/t24-,27?,28-,29+,31-,32+,33?/m0/s1
InChIKey
GQVIEMMYSWRILE-MIERIKIRSA-N
Compound name
(1R,3R,4R)-4-[(1R,7aS)-4-[[(2-chlorophenyl)methylamino]methyl]-1-(furan-3-yl)-4,7a-dimethyl-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

539.31665 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.32393 225.3
[M+Na]+ 562.30587 235.4
[M+NH4]+ 557.35047 238.0
[M+K]+ 578.27981 223.5
[M-H]- 538.30937 233.4
[M+Na-2H]- 560.29132 234.0
[M]+ 539.31610 229.9
[M]- 539.31720 229.9
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.