CID 135461392

361346-80-7

Structural Information

Molecular Formula
C32H40N2O4
SMILES
CC1=CC(=C(C(=C1)C)[C@@H]([C@H](C2=C(C=C(C=C2C)C)C)N=CC(=C(C)O)C(=O)C)N=CC(=C(C)O)C(=O)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/t31-,32-/m0/s1
InChIKey
NVVFJJICFOXPPR-ACHIHNKUSA-N
Compound name
3-[[(1S,2S)-2-[(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]+ 517.30608 227.9
[M+Na]+ 539.28802 229.7
[M-H]- 515.29152 233.6
[M+NH4]+ 534.33262 233.6
[M+K]+ 555.26196 226.7
[M+H-H2O]+ 499.29606 219.5
[M+HCOO]- 561.29700 242.2
[M+CH3COO]- 575.31265 261.1
[M+Na-2H]- 537.27347 214.9
[M]+ 516.29825 230.7
[M]- 516.29935 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.