CID 122821

Mal.4

Structural Information

Molecular Formula
C19H24O4
SMILES
C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKey
QKHJBWUGXMKHAK-OLZOCXBDSA-N
Compound name
4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

51
Patents

316.16745 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 175.8
[M+Na]+ 339.15667 181.6
[M-H]- 315.16017 178.7
[M+NH4]+ 334.20127 188.5
[M+K]+ 355.13061 177.8
[M+H-H2O]+ 299.16471 168.6
[M+HCOO]- 361.16565 192.7
[M+CH3COO]- 375.18130 204.4
[M+Na-2H]- 337.14212 174.5
[M]+ 316.16690 177.2
[M]- 316.16800 177.2
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