CID 451438

Nf 107

Structural Information

Molecular Formula
C44H34N4O22S6
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(=O)C4=CC(=CC=C4)C(=O)NC5=C(C=CC(=C5)C(=O)NC6=C7C(=CC(=CC7=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C44H34N4O22S6/c1-21-6-8-25(43(51)45-31-10-12-35(73(59,60)61)29-17-27(71(53,54)55)19-37(39(29)31)75(65,66)67)15-33(21)47-41(49)23-4-3-5-24(14-23)42(50)48-34-16-26(9-7-22(34)2)44(52)46-32-11-13-36(74(62,63)64)30-18-28(72(56,57)58)20-38(40(30)32)76(68,69)70/h3-20H,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)
InChIKey
WGEDVAHZFPLKOR-UHFFFAOYSA-N
Compound name
8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1161.9989 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.0062 284.6
[M+Na]+ 1184.9881 299.8
[M-H]- 1160.9916 294.9
[M+NH4]+ 1180.0327 293.3
[M+K]+ 1200.9621 284.2
[M+H-H2O]+ 1144.9962 274.7
[M+HCOO]- 1206.9971 293.7
[M+CH3COO]- 1221.0128 295.5
[M+Na-2H]- 1182.9736 309.2
[M]+ 1161.9984 328.0
[M]- 1161.9994 328.0
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.