CID 38347607

Praeruptorin a

Structural Information

Molecular Formula
C21H22O7
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1
InChIKey
XGPBRZDOJDLKOT-NXIDYTHLSA-N
Compound name
[(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

112
Patents

386.13657 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 186.1
[M+Na]+ 409.12579 194.3
[M-H]- 385.12929 192.8
[M+NH4]+ 404.17039 199.3
[M+K]+ 425.09973 195.0
[M+H-H2O]+ 369.13383 179.1
[M+HCOO]- 431.13477 200.2
[M+CH3COO]- 445.15042 222.3
[M+Na-2H]- 407.11124 188.9
[M]+ 386.13602 193.7
[M]- 386.13712 193.7
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