CID 386336

Nsc678118

Structural Information

Molecular Formula
C33H33BrN2O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC(=C(C=C2)OC)OC)C3=C(C4=CC=CC=C4N3S(=O)(=O)C5=CC=CC=C5)C(CBr)OC
InChI
InChI=1S/C33H33BrN2O7S2/c1-22-14-17-24(18-15-22)44(37,38)35-32(23-16-19-28(41-2)29(20-23)42-3)33-31(30(21-34)43-4)26-12-8-9-13-27(26)36(33)45(39,40)25-10-6-5-7-11-25/h5-20,30,32,35H,21H2,1-4H3
InChIKey
RUKPFISHIWBLSI-UHFFFAOYSA-N
Compound name
N-[[1-(benzenesulfonyl)-3-(2-bromo-1-methoxyethyl)indol-2-yl]-(3,4-dimethoxyphenyl)methyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.09125 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.09853 243.4
[M+Na]+ 735.08047 250.6
[M-H]- 711.08397 256.6
[M+NH4]+ 730.12507 246.9
[M+K]+ 751.05441 240.4
[M+H-H2O]+ 695.08851 240.7
[M+HCOO]- 757.08945 250.5
[M+CH3COO]- 771.10510 266.4
[M+Na-2H]- 733.06592 247.4
[M]+ 712.09070 271.0
[M]- 712.09180 271.0
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.