CID 52686

2,2'-bis(8-benzyliminomethyl-4-isopropyl-3-methyl-1,6,7-trihydroxynaphthalene)

Structural Information

Molecular Formula
C44H44N2O6
SMILES
CC1=C(C2=CC(=C(C(=C2C(=C1C3=C(C4=C(C(=C(C=C4C(=C3C)C(C)C)O)O)C(=N)CC5=CC=CC=C5)O)O)C(=N)CC6=CC=CC=C6)O)O)C(C)C
InChI
InChI=1S/C44H44N2O6/c1-21(2)33-23(5)35(43(51)37-27(33)19-31(47)41(49)39(37)29(45)17-25-13-9-7-10-14-25)36-24(6)34(22(3)4)28-20-32(48)42(50)40(38(28)44(36)52)30(46)18-26-15-11-8-12-16-26/h7-16,19-22,45-52H,17-18H2,1-6H3
InChIKey
DJAIOJQQURHAHZ-UHFFFAOYSA-N
Compound name
3-methyl-8-(2-phenylethanimidoyl)-4-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenylethanimidoyl)-4-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.31995 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.32723 274.4
[M+Na]+ 719.30917 276.6
[M-H]- 695.31267 281.1
[M+NH4]+ 714.35377 269.9
[M+K]+ 735.28311 273.1
[M+H-H2O]+ 679.31721 262.0
[M+HCOO]- 741.31815 279.8
[M+CH3COO]- 755.33380 288.9
[M+Na-2H]- 717.29462 285.1
[M]+ 696.31940 275.0
[M]- 696.32050 275.0
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

No patent data available for this compound.