CID 451437

104869-33-2

Structural Information

Molecular Formula
C39H34N4O21S6
SMILES
CCC1=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)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)CC
InChI
InChI=1S/C39H34N4O21S6/c1-3-19-5-7-21(37(44)40-27-9-11-31(67(53,54)55)25-15-23(65(47,48)49)17-33(35(25)27)69(59,60)61)13-29(19)42-39(46)43-30-14-22(8-6-20(30)4-2)38(45)41-28-10-12-32(68(56,57)58)26-16-24(66(50,51)52)18-34(36(26)28)70(62,63)64/h5-18H,3-4H2,1-2H3,(H,40,44)(H,41,45)(H2,42,43,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
BELDCMWMZQXIIN-UHFFFAOYSA-N
Compound name
8-[[4-ethyl-3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1086.004 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.0113 274.9
[M+Na]+ 1108.9932 289.7
[M-H]- 1084.9967 283.7
[M+NH4]+ 1104.0378 283.1
[M+K]+ 1124.9672 274.8
[M+H-H2O]+ 1069.0013 265.9
[M+HCOO]- 1131.0022 283.8
[M+CH3COO]- 1145.0179 285.9
[M+Na-2H]- 1106.9787 298.7
[M]+ 1086.0035 315.6
[M]- 1086.0045 315.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.