CID 131750888

Isopetasoside

Structural Information

Molecular Formula
C21H32O7
SMILES
CC1C(CCC2=CC(=O)C(=C(C)C)CC12C)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C21H32O7/c1-10(2)13-8-21(4)11(3)15(6-5-12(21)7-14(13)23)27-20-19(26)18(25)17(24)16(9-22)28-20/h7,11,15-20,22,24-26H,5-6,8-9H2,1-4H3
InChIKey
AVZCSGMWWXMJEA-UHFFFAOYSA-N
Compound name
4a,5-dimethyl-3-propan-2-ylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.2148 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22208 194.0
[M+Na]+ 419.20402 197.9
[M-H]- 395.20752 195.8
[M+NH4]+ 414.24862 204.6
[M+K]+ 435.17796 195.8
[M+H-H2O]+ 379.21206 188.4
[M+HCOO]- 441.21300 198.8
[M+CH3COO]- 455.22865 218.9
[M+Na-2H]- 417.18947 189.6
[M]+ 396.21425 189.7
[M]- 396.21535 189.7
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