CID 451439

111129-61-4

Structural Information

Molecular Formula
C47H34N4O21S6
SMILES
C1=CC=C(C(=C1)C2=CC(=CC=C2)C(=O)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC5=CC=CC=C5C6=CC(=CC=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C47H34N4O21S6/c52-45(48-37-15-17-39(75(61,62)63)33-21-29(73(55,56)57)23-41(43(33)37)77(67,68)69)27-9-5-7-25(19-27)31-11-1-3-13-35(31)50-47(54)51-36-14-4-2-12-32(36)26-8-6-10-28(20-26)46(53)49-38-16-18-40(76(64,65)66)34-22-30(74(58,59)60)24-42(44(34)38)78(70,71)72/h1-24H,(H,48,52)(H,49,53)(H2,50,51,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
ZNAKISQHPHWSBA-UHFFFAOYSA-N
Compound name
8-[[3-[2-[[2-[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]phenyl]carbamoylamino]phenyl]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1182.004 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.0113 293.0
[M+Na]+ 1204.9932 309.1
[M-H]- 1180.9967 303.1
[M+NH4]+ 1200.0378 301.9
[M+K]+ 1220.9672 293.5
[M+H-H2O]+ 1165.0013 282.1
[M+HCOO]- 1227.0022 302.1
[M+CH3COO]- 1241.0179 303.7
[M+Na-2H]- 1202.9787 315.7
[M]+ 1182.0035 338.0
[M]- 1182.0045 338.0
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.