CID 3073131

146674-61-5

Structural Information

Molecular Formula
C34H40N2O3S
SMILES
CCOC1=C(C=CC=C1N2CCCC2)CC(O)SN3CC4C(C3)C(CCC4=O)(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C34H40N2O3S/c1-2-39-33-25(12-11-17-30(33)35-20-9-10-21-35)22-32(38)40-36-23-28-29(24-36)34(19-18-31(28)37,26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-8,11-17,28-29,32,38H,2,9-10,18-24H2,1H3
InChIKey
DCSRFETUUXHKGW-UHFFFAOYSA-N
Compound name
2-[2-(2-ethoxy-3-pyrrolidin-1-ylphenyl)-1-hydroxyethyl]sulfanyl-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.27594 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.28322 235.3
[M+Na]+ 579.26516 237.0
[M-H]- 555.26866 246.0
[M+NH4]+ 574.30976 242.2
[M+K]+ 595.23910 229.9
[M+H-H2O]+ 539.27320 224.5
[M+HCOO]- 601.27414 240.8
[M+CH3COO]- 615.28979 239.5
[M+Na-2H]- 577.25061 226.1
[M]+ 556.27539 232.4
[M]- 556.27649 232.4
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.