CID 483050

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

Structural Information

Molecular Formula
C44H32N6O14S2
SMILES
CC1=C(C=CC(=C1)C(=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=C(C=C(C=C7)C(=O)O)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H32N6O14S2/c1-21-15-25(43(55)56)7-13-33(21)47-49-37-35(65(59,60)61)19-27-17-29(9-11-31(27)39(37)51)45-41(53)23-3-5-24(6-4-23)42(54)46-30-10-12-32-28(18-30)20-36(66(62,63)64)38(40(32)52)50-48-34-14-8-26(44(57)58)16-22(34)2/h3-20,51-52H,1-2H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
LEEIVGMOLIWXQC-UHFFFAOYSA-N
Compound name
4-[[6-[[4-[[6-[(4-carboxy-2-methylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

932.1418 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.14908 295.1
[M+Na]+ 955.13102 307.2
[M-H]- 931.13452 302.5
[M+NH4]+ 950.17562 302.5
[M+K]+ 971.10496 294.3
[M+H-H2O]+ 915.13906 277.9
[M+HCOO]- 977.14000 302.6
[M+CH3COO]- 991.15565 304.7
[M+Na-2H]- 953.11647 325.2
[M]+ 932.14125 343.0
[M]- 932.14235 343.0
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