CID 1582384

116736-22-2

Structural Information

Molecular Formula
C27H27BrN2O3S
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C3=CC=CC=C3)CSC4=CC=CC=C4
InChI
InChI=1S/C27H27BrN2O3S/c1-4-33-27(32)25-23(17-34-19-13-9-6-10-14-19)30(18-11-7-5-8-12-18)22-15-21(28)26(31)20(24(22)25)16-29(2)3/h5-15,31H,4,16-17H2,1-3H3
InChIKey
VHAJPYGUYRGEQE-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.0926 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.09988 211.0
[M+Na]+ 561.08182 216.0
[M+NH4]+ 556.12642 214.6
[M+K]+ 577.05576 213.8
[M-H]- 537.08532 215.4
[M+Na-2H]- 559.06727 215.5
[M]+ 538.09205 212.4
[M]- 538.09315 212.4
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.