CID 442150

Samidin

Structural Information

Molecular Formula
C21H22O7
SMILES
CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
InChI
InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1
InChIKey
FNVCLGWRMXTDSM-WOJBJXKFSA-N
Compound name
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

15
Patents

386.13657 Da
Monoisotopic Mass

3.4
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