CID 379766

Nsc664740

Structural Information

Molecular Formula
C33H28N6O15S4
SMILES
CN1C=C(C=C1C(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC4=CN(C(=C4)C(=O)NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C33H28N6O15S4/c1-38-15-21(11-27(38)31(40)34-19-5-3-17-7-23(55(43,44)45)13-29(25(17)9-19)57(49,50)51)36-33(42)37-22-12-28(39(2)16-22)32(41)35-20-6-4-18-8-24(56(46,47)48)14-30(26(18)10-20)58(52,53)54/h3-16H,1-2H3,(H,34,40)(H,35,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
ZVRVNVHZETYKBY-UHFFFAOYSA-N
Compound name
7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.04956 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.05684 260.3
[M+Na]+ 899.03878 275.3
[M-H]- 875.04228 266.2
[M+NH4]+ 894.08338 268.0
[M+K]+ 915.01272 265.0
[M+H-H2O]+ 859.04682 246.6
[M+HCOO]- 921.04776 268.8
[M+CH3COO]- 935.06341 271.5
[M+Na-2H]- 897.02423 274.2
[M]+ 876.04901 302.7
[M]- 876.05011 302.7
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.