CID 135547945

361346-80-7

Structural Information

Molecular Formula
C32H40N2O4
SMILES
CC1=CC(=C(C(=C1)C)[C@@H](N=C/C(=C(\O)/C)/C(=O)C)[C@H](N=C/C(=C(\O)/C)/C(=O)C)C2=C(C=C(C=C2C)C)C)C
InChI
InChI=1S/C32H40N2O4/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6/h11-16,31-32,35,37H,1-10H3/b27-23+,28-25+,33-15?,34-16?/t31-,32-/m1/s1
InChIKey
NVVFJJICFOXPPR-PNTGZLQLSA-N
Compound name
(E)-3-[[(1R,2R)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-4-hydroxypent-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

516.2988 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.306076 227.9
[M+Na]+ 539.288018 229.7
[M-H]- 515.291524 233.6
[M+NH4]+ 534.332623 233.6
[M+K]+ 555.261958 226.7
[M+H-H2O]+ 499.296060 219.5
[M+HCOO]- 561.297001 242.2
[M+CH3COO]- 575.312651 261.1
[M+Na-2H]- 537.273466 214.9
[M]+ 516.29825142 230.7
[M]- 516.29934858 230.7
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.