CID 483046

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

Structural Information

Molecular Formula
C44H32N6O14S2
SMILES
C1=CC(=CC=C1CC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H32N6O14S2/c51-37(52)17-23-1-9-29(10-2-23)47-49-39-35(65(59,60)61)21-27-19-31(13-15-33(27)41(39)55)45-43(57)25-5-7-26(8-6-25)44(58)46-32-14-16-34-28(20-32)22-36(66(62,63)64)40(42(34)56)50-48-30-11-3-24(4-12-30)18-38(53)54/h1-16,19-22,55-56H,17-18H2,(H,45,57)(H,46,58)(H,51,52)(H,53,54)(H,59,60,61)(H,62,63,64)
InChIKey
RJAPVAIZIYKFTN-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[4-[[6-[[4-(carboxymethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]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

932.1418 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.14908 293.4
[M+Na]+ 955.13102 305.0
[M-H]- 931.13452 300.2
[M+NH4]+ 950.17562 300.4
[M+K]+ 971.10496 292.8
[M+H-H2O]+ 915.13906 275.4
[M+HCOO]- 977.14000 300.6
[M+CH3COO]- 991.15565 302.7
[M+Na-2H]- 953.11647 322.6
[M]+ 932.14125 340.5
[M]- 932.14235 340.5
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