CID 451429

67602-51-1

Structural Information

Molecular Formula
C37H30N4O21S6
SMILES
C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)NCC(=O)CNC4=CC=C(C=C4)C(=O)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H30N4O21S6/c42-25(17-38-23-5-1-19(2-6-23)36(43)40-30-13-26(63(45,46)47)9-21-11-28(65(51,52)53)15-32(34(21)30)67(57,58)59)18-39-24-7-3-20(4-8-24)37(44)41-31-14-27(64(48,49)50)10-22-12-29(66(54,55)56)16-33(35(22)31)68(60,61)62/h1-16,38-39H,17-18H2,(H,40,43)(H,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
DMRISIUXPJASCB-UHFFFAOYSA-N
Compound name
8-[[4-[[2-oxo-3-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]anilino]propyl]amino]benzoyl]amino]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1057.9727 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.9800 271.5
[M+Na]+ 1080.9619 285.8
[M-H]- 1056.9654 279.9
[M+NH4]+ 1076.0065 279.5
[M+K]+ 1096.9359 271.7
[M+H-H2O]+ 1040.9700 261.9
[M+HCOO]- 1102.9709 280.2
[M+CH3COO]- 1116.9866 282.4
[M+Na-2H]- 1078.9474 294.2
[M]+ 1057.9722 311.8
[M]- 1057.9732 311.8
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.