CID 5282117

Theasaponin f2

Structural Information

Molecular Formula
C20H16O8
SMILES
CC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)/C=C(/CC(=O)O)\O
InChI
InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4-
InChIKey
OVIPDYYHLHEFDF-PQMHYQBVSA-N
Compound name
(Z)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9H-anthracen-2-yl)-3-hydroxybut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

384.0845 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09178 182.3
[M+Na]+ 407.07372 189.3
[M-H]- 383.07722 181.5
[M+NH4]+ 402.11832 192.6
[M+K]+ 423.04766 185.6
[M+H-H2O]+ 367.08176 176.4
[M+HCOO]- 429.08270 192.4
[M+CH3COO]- 443.09835 215.2
[M+Na-2H]- 405.05917 180.7
[M]+ 384.08395 182.9
[M]- 384.08505 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.