CID 3034960

Dtxsid70888812

Structural Information

Molecular Formula
C37H42N4O6S
SMILES
C1C(O1)CN(CC2CO2)C3=CC=C(C=C3)CC4=CC=C(C=C4)N(CC5CO5)CC(CNC6=CC=C(C=C6)S(=O)(=O)C7=CC=C(C=C7)N)O
InChI
InChI=1S/C37H42N4O6S/c38-28-5-13-36(14-6-28)48(43,44)37-15-7-29(8-16-37)39-18-32(42)19-40(20-33-23-45-33)30-9-1-26(2-10-30)17-27-3-11-31(12-4-27)41(21-34-24-46-34)22-35-25-47-35/h1-16,32-35,39,42H,17-25,38H2
InChIKey
NBRGOKJLMMDXRY-UHFFFAOYSA-N
Compound name
1-[4-(4-aminophenyl)sulfonylanilino]-3-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

670.28253 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.28981 207.6
[M+Na]+ 693.27175 204.7
[M-H]- 669.27525 220.9
[M+NH4]+ 688.31635 193.3
[M+K]+ 709.24569 209.0
[M+H-H2O]+ 653.27979 202.7
[M+HCOO]- 715.28073 217.5
[M+CH3COO]- 729.29638 208.6
[M+Na-2H]- 691.25720 207.3
[M]+ 670.28198 215.1
[M]- 670.28308 215.1
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.