CID 122821

Hemi-ndga

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
2
Annotation Hits

10
References

21
Patents

316.16745 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.174726 175.8
[M+Na]+ 339.156668 181.6
[M-H]- 315.160174 178.7
[M+NH4]+ 334.201273 188.5
[M+K]+ 355.130608 177.8
[M+H-H2O]+ 299.164710 168.6
[M+HCOO]- 361.165651 192.7
[M+CH3COO]- 375.181301 204.4
[M+Na-2H]- 337.142116 174.5
[M]+ 316.16690142 177.2
[M]- 316.16799858 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