CID 162135

Patrinoside

Structural Information

Molecular Formula
C21H34O11
SMILES
CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14-,16+,17-,18+,19-,20+,21-/m1/s1
InChIKey
BGDMXWQJUGENQP-QPCLWJSESA-N
Compound name
[(1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

16
Patents

462.2101 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.21738 205.4
[M+Na]+ 485.19932 206.2
[M-H]- 461.20282 205.2
[M+NH4]+ 480.24392 209.8
[M+K]+ 501.17326 207.3
[M+H-H2O]+ 445.20736 200.0
[M+HCOO]- 507.20830 207.9
[M+CH3COO]- 521.22395 227.1
[M+Na-2H]- 483.18477 198.6
[M]+ 462.20955 206.0
[M]- 462.21065 206.0
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