CID 243199

6945-74-0

Structural Information

Molecular Formula
C44H38F6N2O6
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC(=C3)C(F)(F)F)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC=CC(=C6)C(F)(F)F)O)O)C(C)C)O)O
InChI
InChI=1S/C44H38F6N2O6/c1-19(2)31-27-13-21(5)33(39(55)35(27)29(37(53)41(31)57)17-51-25-11-7-9-23(15-25)43(45,46)47)34-22(6)14-28-32(20(3)4)42(58)38(54)30(36(28)40(34)56)18-52-26-12-8-10-24(16-26)44(48,49)50/h7-20,53-58H,1-6H3
InChIKey
ZMLFJSYUBNFMFX-UHFFFAOYSA-N
Compound name
3-methyl-5-propan-2-yl-8-[[3-(trifluoromethyl)phenyl]iminomethyl]-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[[3-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-yl]naphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

804.2634 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.27068 302.7
[M+Na]+ 827.25262 309.3
[M-H]- 803.25612 305.3
[M+NH4]+ 822.29722 296.2
[M+K]+ 843.22656 304.6
[M+H-H2O]+ 787.26066 284.8
[M+HCOO]- 849.26160 303.3
[M+CH3COO]- 863.27725 304.3
[M+Na-2H]- 825.23807 304.3
[M]+ 804.26285 301.2
[M]- 804.26395 301.2
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