CID 451433

104869-38-7

Structural Information

Molecular Formula
C37H30N4O21S6
SMILES
CC1=C(C=CC(=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=C(C=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/C37H30N4O21S6/c1-17-11-19(35(42)38-27-7-9-29(65(51,52)53)23-13-21(63(45,46)47)15-31(33(23)27)67(57,58)59)3-5-25(17)40-37(44)41-26-6-4-20(12-18(26)2)36(43)39-28-8-10-30(66(54,55)56)24-14-22(64(48,49)50)16-32(34(24)28)68(60,61)62/h3-16H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
DWTARQXUXRQHGN-UHFFFAOYSA-N
Compound name
8-[[3-methyl-4-[[2-methyl-4-[(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

1057.9727 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.9800 270.7
[M+Na]+ 1080.9619 285.5
[M-H]- 1056.9654 279.5
[M+NH4]+ 1076.0065 279.0
[M+K]+ 1096.9359 270.8
[M+H-H2O]+ 1040.9700 261.8
[M+HCOO]- 1102.9709 279.7
[M+CH3COO]- 1116.9866 281.9
[M+Na-2H]- 1078.9474 294.4
[M]+ 1057.9722 311.5
[M]- 1057.9732 311.5
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.