CID 11228183

Abt-737

Structural Information

Molecular Formula
C42H45ClN6O5S2
SMILES
CN(C)CC[C@H](CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-]
InChI
InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
InChIKey
HPLNQCPCUACXLM-PGUFJCEWSA-N
Compound name
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

670
References

7641
Patents

812.2581 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.265376 268.6
[M+Na]+ 835.247318 262.4
[M-H]- 811.250824 279.7
[M+NH4]+ 830.291923 257.5
[M+K]+ 851.221258 251.8
[M+H-H2O]+ 795.255360 258.0
[M+HCOO]- 857.256301 268.6
[M+CH3COO]- 871.271951 291.4
[M+Na-2H]- 833.232766 272.7
[M]+ 812.25755142 267.3
[M]- 812.25864858 267.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe