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 233.8
[M+Na]+ 576.32152 239.2
[M-H]- 552.32502 244.2
[M+NH4]+ 571.36612 249.0
[M+K]+ 592.29546 231.7
[M+H-H2O]+ 536.32956 226.7
[M+HCOO]- 598.33050 239.9
[M+CH3COO]- 612.34615 239.9
[M+Na-2H]- 574.30697 228.5
[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.