CID 135511077

(2e)-3-(4-{[6-({6-[n-(6-{[4-((1e)-2-carboxyvinyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))carbamoyl](2-pyridyl)}carbonylamino)-1-hydroxy-3-sulfo(2-naphthyl)]diazenyl}phenyl)prop-2-enoic acid

Structural Information

Molecular Formula
C45H31N7O14S2
SMILES
C1=CC(=NC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)/C=C/C(=O)O)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)/C=C/C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C45H31N7O14S2/c53-38(54)18-8-24-4-10-28(11-5-24)49-51-40-36(67(61,62)63)22-26-20-30(14-16-32(26)42(40)57)46-44(59)34-2-1-3-35(48-34)45(60)47-31-15-17-33-27(21-31)23-37(68(64,65)66)41(43(33)58)52-50-29-12-6-25(7-13-29)9-19-39(55)56/h1-23,57-58H,(H,46,59)(H,47,60)(H,53,54)(H,55,56)(H,61,62,63)(H,64,65,66)/b18-8+,19-9+,51-49?,52-50?
InChIKey
QIEQDVWLSOWZJP-GKVXMMEBSA-N
Compound name
(E)-3-[4-[[6-[[6-[[6-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.137 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.14428 292.1
[M+Na]+ 980.12622 303.0
[M-H]- 956.12972 297.5
[M+NH4]+ 975.17082 298.4
[M+K]+ 996.10016 289.8
[M+H-H2O]+ 940.13426 273.6
[M+HCOO]- 1002.1352 298.6
[M+CH3COO]- 1016.1509 300.8
[M+Na-2H]- 978.11167 319.0
[M]+ 957.13645 337.9
[M]- 957.13755 337.9
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.