CID 135511081

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

Structural Information

Molecular Formula
C46H32N6O14S2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3)NC(=O)C4=CC=C(C=C4)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)S(=O)(=O)O
InChI
InChI=1S/C46H32N6O14S2/c53-39(54)19-5-25-1-11-31(12-2-25)49-51-41-37(67(61,62)63)23-29-21-33(15-17-35(29)43(41)57)47-45(59)27-7-9-28(10-8-27)46(60)48-34-16-18-36-30(22-34)24-38(68(64,65)66)42(44(36)58)52-50-32-13-3-26(4-14-32)6-20-40(55)56/h1-24,57-58H,(H,47,59)(H,48,60)(H,53,54)(H,55,56)(H,61,62,63)(H,64,65,66)/b19-5+,20-6+,51-49?,52-50?
InChIKey
YAUUMCKUZSPNIG-MGBKQJNPSA-N
Compound name
(E)-3-[4-[[6-[[4-[[6-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]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

956.1418 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.14908 295.5
[M+Na]+ 979.13102 306.8
[M-H]- 955.13452 302.4
[M+NH4]+ 974.17562 302.4
[M+K]+ 995.10496 294.4
[M+H-H2O]+ 939.13906 277.2
[M+HCOO]- 1001.1400 302.6
[M+CH3COO]- 1015.1557 304.6
[M+Na-2H]- 977.11647 324.7
[M]+ 956.14125 342.4
[M]- 956.14235 342.4
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.