CID 135511085

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

Structural Information

Molecular Formula
C43H31N7O15S2
SMILES
C1=CC(=CC=C1CC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=CC(=N4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CC(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C43H31N7O15S2/c51-29-19-32(42(58)44-27-9-11-30-23(15-27)17-34(66(60,61)62)38(40(30)56)49-47-25-5-1-21(2-6-25)13-36(52)53)46-33(20-29)43(59)45-28-10-12-31-24(16-28)18-35(67(63,64)65)39(41(31)57)50-48-26-7-3-22(4-8-26)14-37(54)55/h1-12,15-20,56-57H,13-14H2,(H,44,58)(H,45,59)(H,46,51)(H,52,53)(H,54,55)(H,60,61,62)(H,63,64,65)
InChIKey
JRGJMMIIQITSBR-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[6-[[6-[[4-(carboxymethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-hydroxypyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

949.13196 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.13924 293.1
[M+Na]+ 972.12118 304.1
[M-H]- 948.12468 298.5
[M+NH4]+ 967.16578 299.5
[M+K]+ 988.09512 291.3
[M+H-H2O]+ 932.12922 275.2
[M+HCOO]- 994.13016 299.6
[M+CH3COO]- 1008.1458 301.7
[M+Na-2H]- 970.10663 320.3
[M]+ 949.13141 337.9
[M]- 949.13251 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

patents stripe