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 229.8
[M+Na]+ 562.30587 235.8
[M-H]- 538.30937 240.5
[M+NH4]+ 557.35047 245.7
[M+K]+ 578.27981 228.5
[M+H-H2O]+ 522.31391 223.0
[M+HCOO]- 584.31485 236.4
[M+CH3COO]- 598.33050 236.4
[M+Na-2H]- 560.29132 225.1
[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.