CID 3005644

Nsc641486

Structural Information

Molecular Formula
C37H30N4O20S7
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=S)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C37H30N4O20S7/c1-17-3-5-19(35(42)38-25-7-9-29(65(50,51)52)23-13-21(63(44,45)46)15-31(33(23)25)67(56,57)58)11-27(17)40-37(62)41-28-12-20(6-4-18(28)2)36(43)39-26-8-10-30(66(53,54)55)24-14-22(64(47,48)49)16-32(34(24)26)68(59,60)61/h3-16H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,62)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
ZVMBUULIEQBYEO-UHFFFAOYSA-N
Compound name
8-[[4-methyl-3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamothioylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1073.9498 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.9571 267.2
[M+Na]+ 1096.9390 282.5
[M-H]- 1072.9425 275.9
[M+NH4]+ 1091.9836 275.8
[M+K]+ 1112.9130 268.4
[M+H-H2O]+ 1056.9471 260.1
[M+HCOO]- 1118.9480 276.5
[M+CH3COO]- 1132.9637 278.7
[M+Na-2H]- 1094.9245 290.2
[M]+ 1073.9493 309.0
[M]- 1073.9503 309.0
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.