CID 5916249

Nsc674194

Structural Information

Molecular Formula
C38H32N4O16S6
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)CSCC(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)CSCC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H32N4O16S6/c43-33(19-59-17-23-13-31(63(53,54)55)27-3-1-11-39-35(27)37(23)45)41-25-9-7-21(29(15-25)61(47,48)49)5-6-22-8-10-26(16-30(22)62(50,51)52)42-34(44)20-60-18-24-14-32(64(56,57)58)28-4-2-12-40-36(28)38(24)46/h1-16,45-46H,17-20H2,(H,41,43)(H,42,44)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/b6-5+
InChIKey
YZBOMJRHIDEKGU-AATRIKPKSA-N
Compound name
8-hydroxy-7-[[2-[4-[(E)-2-[4-[[2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylsulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-2-oxoethyl]sulfanylmethyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.01373 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.02101 264.4
[M+Na]+ 1015.0029 280.1
[M-H]- 991.00645 269.0
[M+NH4]+ 1010.0476 271.8
[M+K]+ 1030.9769 263.1
[M+H-H2O]+ 975.01099 254.6
[M+HCOO]- 1037.0119 272.7
[M+CH3COO]- 1051.0276 275.2
[M+Na-2H]- 1012.9884 280.5
[M]+ 992.01318 305.6
[M]- 992.01428 305.6
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.