CID 136075973

Dtxsid90888011

Structural Information

Molecular Formula
C51H45ClN6O8
SMILES
CC1=C(C=C(C=C1)C(=O)OC(C)C)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=C(C=C4C)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(=O)OC(C)C)C)Cl)O
InChI
InChI=1S/C51H45ClN6O8/c1-26(2)65-50(63)33-18-16-28(5)41(23-33)55-57-44-35-14-10-8-12-31(35)21-37(46(44)59)48(61)53-40-25-39(52)43(20-30(40)7)54-49(62)38-22-32-13-9-11-15-36(32)45(47(38)60)58-56-42-24-34(19-17-29(42)6)51(64)66-27(3)4/h8-27,59-60H,1-7H3,(H,53,61)(H,54,62)
InChIKey
QUKNAAFVUHKXMH-UHFFFAOYSA-N
Compound name
propan-2-yl 3-[[3-[[5-chloro-4-[[3-hydroxy-4-[(2-methyl-5-propan-2-yloxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-2-methylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.29877 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.30605 282.7
[M+Na]+ 927.28799 293.8
[M-H]- 903.29149 290.1
[M+NH4]+ 922.33259 290.1
[M+K]+ 943.26193 280.6
[M+H-H2O]+ 887.29603 264.0
[M+HCOO]- 949.29697 290.6
[M+CH3COO]- 963.31262 293.0
[M+Na-2H]- 925.27344 318.5
[M]+ 904.29822 333.9
[M]- 904.29932 333.9
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

No patent data available for this compound.