CID 12314744

Pterosina

Structural Information

Molecular Formula
C21H30O8
SMILES
CC1=CC2=C(C(=C1CCOC3C(C(C(C(O3)CO)O)O)O)C)C(=O)C(C2)(C)CO
InChI
InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3
InChIKey
UTBLUTBCAVVCIO-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

410.19406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20134 195.4
[M+Na]+ 433.18328 203.1
[M+NH4]+ 428.22788 200.1
[M+K]+ 449.15722 200.7
[M-H]- 409.18678 195.6
[M+Na-2H]- 431.16873 193.9
[M]+ 410.19351 196.2
[M]- 410.19461 196.2
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