CID 135510662

212250-92-5

Structural Information

Molecular Formula
C42H44N2O4
SMILES
CC1=CC(=C(C(=C1)C)/C(=C(/C(=O)C)\C=N[C@@H]([C@H](N=C/C(=C(/O)\C2=C(C=C(C=C2C)C)C)/C(=O)C)C3=CC=CC=C3)C4=CC=CC=C4)/O)C
InChI
InChI=1S/C42H44N2O4/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6/h9-24,39-40,47-48H,1-8H3/b41-35-,42-36-,43-23?,44-24?/t39-,40-/m1/s1
InChIKey
VYQYMMGKBPDLNH-LVDUTRCLSA-N
Compound name
(Z)-4-hydroxy-3-[[(1R,2R)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.3301 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33738 260.3
[M+Na]+ 663.31932 258.8
[M-H]- 639.32282 270.6
[M+NH4]+ 658.36392 258.9
[M+K]+ 679.29326 254.4
[M+H-H2O]+ 623.32736 248.0
[M+HCOO]- 685.32830 272.9
[M+CH3COO]- 699.34395 281.3
[M+Na-2H]- 661.30477 247.6
[M]+ 640.32955 260.7
[M]- 640.33065 260.7
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.