CID 213604

Arctigenin mustard

Structural Information

Molecular Formula
C25H32ClNO6
SMILES
CN(CCCl)CC1=C(C(=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)OC)OC)OC)O
InChI
InChI=1S/C25H32ClNO6/c1-27(8-7-26)14-18-10-17(13-23(32-4)24(18)28)11-20-19(15-33-25(20)29)9-16-5-6-21(30-2)22(12-16)31-3/h5-6,10,12-13,19-20,28H,7-9,11,14-15H2,1-4H3/t19-,20+/m0/s1
InChIKey
WCVPBJAWURDMKN-VQTJNVASSA-N
Compound name
(3R,4R)-3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.1918 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.19908 216.6
[M+Na]+ 500.18102 222.8
[M-H]- 476.18452 227.0
[M+NH4]+ 495.22562 225.8
[M+K]+ 516.15496 220.0
[M+H-H2O]+ 460.18906 208.2
[M+HCOO]- 522.19000 232.1
[M+CH3COO]- 536.20565 241.0
[M+Na-2H]- 498.16647 212.0
[M]+ 477.19125 227.1
[M]- 477.19235 227.1
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.