CID 3005645

1,4,6-naphthalenetrisulfonic acid, 2,2'-[(thioxomethylene)bis[imino-3,1-phenylenecarbonylimino(3-methyl-4,1-phenylene)carbonylimino]]bis-

Structural Information

Molecular Formula
C51H40N6O22S7
SMILES
CC1=C(C=CC(=C1)C(=O)NC2=CC(=C3C=C(C=CC3=C2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=S)NC5=CC=CC(=C5)C(=O)NC6=C(C=C(C=C6)C(=O)NC7=CC(=C8C=C(C=CC8=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C51H40N6O22S7/c1-25-17-29(49(60)56-41-23-43(83(68,69)70)37-21-33(81(62,63)64)11-13-35(37)45(41)85(74,75)76)9-15-39(25)54-47(58)27-5-3-7-31(19-27)52-51(80)53-32-8-4-6-28(20-32)48(59)55-40-16-10-30(18-26(40)2)50(61)57-42-24-44(84(71,72)73)38-22-34(82(65,66)67)12-14-36(38)46(42)86(77,78)79/h3-24H,1-2H3,(H,54,58)(H,55,59)(H,56,60)(H,57,61)(H2,52,53,80)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)
InChIKey
HDTYTUXULZZCPA-UHFFFAOYSA-N
Compound name
2-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(1,4,6-trisulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamothioylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1312.024 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1313.0313 307.0
[M+Na]+ 1335.0132 321.9
[M-H]- 1311.0167 318.0
[M+NH4]+ 1330.0578 315.9
[M+K]+ 1350.9872 308.1
[M+H-H2O]+ 1295.0213 297.6
[M+HCOO]- 1357.0222 315.6
[M+CH3COO]- 1371.0379 316.6
[M+Na-2H]- 1332.9987 332.6
[M]+ 1312.0235 352.1
[M]- 1312.0245 352.1
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.