CID 71398

Masoprocol

Structural Information

Molecular Formula
C18H22O4
SMILES
C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
InChIKey
HCZKYJDFEPMADG-TXEJJXNPSA-N
Compound name
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1922
References

51530
Patents

302.1518 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 171.6
[M+Na]+ 325.14102 177.4
[M-H]- 301.14452 173.3
[M+NH4]+ 320.18562 184.2
[M+K]+ 341.11496 173.0
[M+H-H2O]+ 285.14906 164.9
[M+HCOO]- 347.15000 187.3
[M+CH3COO]- 361.16565 199.3
[M+Na-2H]- 323.12647 170.4
[M]+ 302.15125 170.8
[M]- 302.15235 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe