CID 56843543

Brn 4609977

Structural Information

Molecular Formula
C34H48ClNO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)CNCCC4=CC=C(C=C4)Cl)[C@]5(CC[C@H](C([C@@H]5CO)(C)C)O)C
InChI
InChI=1S/C34H48ClNO3/c1-31(2)29(20-37)33(4,17-13-30(31)38)28-12-16-32(3)26(24-15-19-39-21-24)10-11-27(32)34(28,5)22-36-18-14-23-6-8-25(35)9-7-23/h6-9,11,15,19,21,26,28-30,36-38H,10,12-14,16-18,20,22H2,1-5H3/t26-,28?,29-,30+,32-,33+,34?/m0/s1
InChIKey
DOTYEPVQEYCNKY-ZNFYBZHWSA-N
Compound name
(1R,3R,4R)-4-[(1R,7aS)-4-[[2-(4-chlorophenyl)ethylamino]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

553.3323 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.33958 229.4
[M+Na]+ 576.32152 239.4
[M+NH4]+ 571.36612 242.0
[M+K]+ 592.29546 227.2
[M-H]- 552.32502 237.5
[M+Na-2H]- 574.30697 238.0
[M]+ 553.33175 234.1
[M]- 553.33285 234.1
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.