CID 131751330

Citronellyl beta-sophoroside

Structural Information

Molecular Formula
C22H40O11
SMILES
CC(CCC=C(C)C)CCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C22H40O11/c1-11(2)5-4-6-12(3)7-8-30-22-20(18(28)16(26)14(10-24)32-22)33-21-19(29)17(27)15(25)13(9-23)31-21/h5,12-29H,4,6-10H2,1-3H3
InChIKey
UPVBTYUCCOHEPJ-UHFFFAOYSA-N
Compound name
2-[2-(3,7-dimethyloct-6-enoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

480.25705 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.26433 215.3
[M+Na]+ 503.24627 214.5
[M-H]- 479.24977 212.3
[M+NH4]+ 498.29087 215.7
[M+K]+ 519.22021 215.2
[M+H-H2O]+ 463.25431 207.9
[M+HCOO]- 525.25525 215.8
[M+CH3COO]- 539.27090 230.5
[M+Na-2H]- 501.23172 206.3
[M]+ 480.25650 214.9
[M]- 480.25760 214.9
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