CID 260662

13975-68-3

Structural Information

Molecular Formula
C42H38Cl2N2O6
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC(=CC=C3)Cl)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC(=CC=C6)Cl)O)O)C(C)C)O)O
InChI
InChI=1S/C42H38Cl2N2O6/c1-19(2)31-27-13-21(5)33(39(49)35(27)29(37(47)41(31)51)17-45-25-11-7-9-23(43)15-25)34-22(6)14-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-46-26-12-8-10-24(44)16-26/h7-20,47-52H,1-6H3
InChIKey
SMTVGHXGSOUNPI-UHFFFAOYSA-N
Compound name
8-[(3-chlorophenyl)iminomethyl]-2-[8-[(3-chlorophenyl)iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.2107 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.21798 279.1
[M+Na]+ 759.19992 287.2
[M-H]- 735.20342 288.7
[M+NH4]+ 754.24452 277.6
[M+K]+ 775.17386 282.6
[M+H-H2O]+ 719.20796 268.1
[M+HCOO]- 781.20890 281.9
[M+CH3COO]- 795.22455 291.3
[M+Na-2H]- 757.18537 270.8
[M]+ 736.21015 289.5
[M]- 736.21125 289.5
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

No patent data available for this compound.