CID 5468752

Nsc676003

Structural Information

Molecular Formula
C44H38N2O14S4
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)C5=C(C6=CC=CC=C6C(=C5)CSCCC(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)CSCCC(=O)O
InChI
InChI=1S/C44H38N2O14S4/c47-39(48)15-17-61-23-27-19-35(41(51)33-7-3-1-5-31(27)33)43(53)45-29-13-11-25(37(21-29)63(55,56)57)9-10-26-12-14-30(22-38(26)64(58,59)60)46-44(54)36-20-28(24-62-18-16-40(49)50)32-6-2-4-8-34(32)42(36)52/h1-14,19-22,51-52H,15-18,23-24H2,(H,45,53)(H,46,54)(H,47,48)(H,49,50)(H,55,56,57)(H,58,59,60)/b10-9+
InChIKey
CUPMNGXWPYBKEK-MDZDMXLPSA-N
Compound name
3-[[3-[[4-[(E)-2-[4-[[4-(2-carboxyethylsulfanylmethyl)-1-hydroxynaphthalene-2-carbonyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]-4-hydroxynaphthalen-1-yl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.1206 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.12788 279.1
[M+Na]+ 969.10982 293.7
[M-H]- 945.11332 285.9
[M+NH4]+ 964.15442 287.0
[M+K]+ 985.08376 278.2
[M+H-H2O]+ 929.11786 265.5
[M+HCOO]- 991.11880 287.6
[M+CH3COO]- 1005.1345 290.0
[M+Na-2H]- 967.09527 302.5
[M]+ 946.12005 324.9
[M]- 946.12115 324.9
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.