CID 136144465

Dtxsid50887929

Structural Information

Molecular Formula
C50H42Cl2N6O8
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=C4Cl)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/C50H42Cl2N6O8/c1-25(2)65-49(63)31-17-15-27(5)39(21-31)55-57-43-33-13-9-7-11-29(33)19-35(45(43)59)47(61)53-41-23-38(52)42(24-37(41)51)54-48(62)36-20-30-12-8-10-14-34(30)44(46(36)60)58-56-40-22-32(18-16-28(40)6)50(64)66-26(3)4/h7-26,59-60H,1-6H3,(H,53,61)(H,54,62)
InChIKey
KTIRDZPYBSANLK-UHFFFAOYSA-N
Compound name
propan-2-yl 3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-[(2-methyl-5-propan-2-yloxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

924.24414 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.25142 269.9
[M+Na]+ 947.23336 281.1
[M-H]- 923.23686 277.3
[M+NH4]+ 942.27796 277.3
[M+K]+ 963.20730 268.2
[M+H-H2O]+ 907.24140 252.0
[M+HCOO]- 969.24234 278.1
[M+CH3COO]- 983.25799 280.8
[M+Na-2H]- 945.21881 306.4
[M]+ 924.24359 320.1
[M]- 924.24469 320.1
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