CID 145370090

Jmrkybnephedqf-uhfffaoysa-n

Structural Information

Molecular Formula
C44H52N6O6S2
SMILES
CCN(CC)CCCNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C(=C(N3)O)C(=NC4=O)C5=CC=C(C=C5)C6=CC=C(C=C6)S(=O)(=O)NCCCN(CC)CC
InChI
InChI=1S/C44H52N6O6S2/c1-5-49(6-2)29-9-27-45-57(53,54)37-23-19-33(20-24-37)31-11-15-35(16-12-31)41-39-40(44(52)47-41)42(48-43(39)51)36-17-13-32(14-18-36)34-21-25-38(26-22-34)58(55,56)46-28-10-30-50(7-3)8-4/h11-26,45-47,52H,5-10,27-30H2,1-4H3
InChIKey
PCSVSPRHUBEYCB-UHFFFAOYSA-N
Compound name
N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

824.339 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.34628 284.6
[M+Na]+ 847.32822 283.5
[M-H]- 823.33172 296.6
[M+NH4]+ 842.37282 278.6
[M+K]+ 863.30216 278.8
[M+H-H2O]+ 807.33626 274.9
[M+HCOO]- 869.33720 292.0
[M+CH3COO]- 883.35285 304.7
[M+Na-2H]- 845.31367 285.9
[M]+ 824.33845 293.0
[M]- 824.33955 293.0
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.