CID 390417

Nsc687771

Structural Information

Molecular Formula
C34H27N5O16S5
SMILES
C1=CC(=CC=C1N(CC(=O)NN2C=NC3=C(C2=O)C=C(C=C3)S(=O)(=O)N(C4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O)C6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H27N5O16S5/c40-33(20-37(22-1-9-26(10-2-22)57(44,45)46)23-3-11-27(12-4-23)58(47,48)49)36-38-21-35-32-18-17-30(19-31(32)34(38)41)56(42,43)39(24-5-13-28(14-6-24)59(50,51)52)25-7-15-29(16-8-25)60(53,54)55/h1-19,21H,20H2,(H,36,40)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
CIGMZCBYUAZSDM-UHFFFAOYSA-N
Compound name
4-(N-[2-[[6-[bis(4-sulfophenyl)sulfamoyl]-4-oxoquinazolin-3-yl]amino]-2-oxoethyl]-4-sulfoanilino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

921.0056 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.01288 250.8
[M+Na]+ 943.99482 265.7
[M-H]- 919.99832 256.2
[M+NH4]+ 939.03942 258.1
[M+K]+ 959.96876 247.8
[M+H-H2O]+ 904.00286 237.6
[M+HCOO]- 966.00380 259.3
[M+CH3COO]- 980.01945 262.2
[M+Na-2H]- 941.98027 268.8
[M]+ 921.00505 293.6
[M]- 921.00615 293.6
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.