CID 16196969

Dihydroroseoside

Structural Information

Molecular Formula
C19H32O8
SMILES
CC1CC(=O)CC(C1(/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
InChI
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+
InChIKey
QFTPTUOKFIIFJH-AATRIKPKSA-N
Compound name
4-hydroxy-3,3,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

388.20972 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21700 188.7
[M+Na]+ 411.19894 192.8
[M-H]- 387.20244 188.6
[M+NH4]+ 406.24354 200.0
[M+K]+ 427.17288 191.6
[M+H-H2O]+ 371.20698 184.9
[M+HCOO]- 433.20792 194.8
[M+CH3COO]- 447.22357 213.0
[M+Na-2H]- 409.18439 185.7
[M]+ 388.20917 186.4
[M]- 388.21027 186.4
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