CID 483037

4-[(6-{[6-(n-{6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)-4-oxopyran-2-yl]carbonylamino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]-3-methoxybenzoic acid

Structural Information

Molecular Formula
C43H30N6O18S2
SMILES
COC1=C(C=CC(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=O)C=C(O4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)C(=O)O)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H30N6O18S2/c1-65-30-13-19(42(55)56)3-9-28(30)46-48-36-34(68(59,60)61)15-21-11-23(5-7-26(21)38(36)51)44-40(53)32-17-25(50)18-33(67-32)41(54)45-24-6-8-27-22(12-24)16-35(69(62,63)64)37(39(27)52)49-47-29-10-4-20(43(57)58)14-31(29)66-2/h3-18,51-52H,1-2H3,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
VRNKBWFADDMFRS-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[[6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

982.1058 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.11308 306.8
[M+Na]+ 1005.0950 317.0
[M-H]- 981.09852 314.3
[M+NH4]+ 1000.1396 313.5
[M+K]+ 1021.0690 305.2
[M+H-H2O]+ 965.10306 292.0
[M+HCOO]- 1027.1040 313.4
[M+CH3COO]- 1041.1197 315.2
[M+Na-2H]- 1003.0805 336.7
[M]+ 982.10525 350.5
[M]- 982.10635 350.5
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