CID 56843501

Brn 4610161

Structural Information

Molecular Formula
C33H45Cl2NO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)CNCC4=CC(=C(C=C4)Cl)Cl)[C@]5(CC[C@H](C([C@@H]5CO)(C)C)O)C
InChI
InChI=1S/C33H45Cl2NO3/c1-30(2)28(18-37)32(4,14-11-29(30)38)27-10-13-31(3)23(22-12-15-39-19-22)7-9-26(31)33(27,5)20-36-17-21-6-8-24(34)25(35)16-21/h6,8-9,12,15-16,19,23,27-29,36-38H,7,10-11,13-14,17-18,20H2,1-5H3/t23-,27?,28-,29+,31-,32+,33?/m0/s1
InChIKey
IAHXZPAPOSCSSF-QXMOBTKUSA-N
Compound name
(1R,3R,4R)-4-[(1R,7aS)-4-[[(3,4-dichlorophenyl)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

573.27765 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.28493 234.8
[M+Na]+ 596.26687 242.0
[M-H]- 572.27037 245.1
[M+NH4]+ 591.31147 250.1
[M+K]+ 612.24081 233.8
[M+H-H2O]+ 556.27491 228.8
[M+HCOO]- 618.27585 236.7
[M+CH3COO]- 632.29150 241.1
[M+Na-2H]- 594.25232 229.0
[M]+ 573.27710 236.8
[M]- 573.27820 236.8
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.