CID 442137

Peucenidin

Structural Information

Molecular Formula
C21H22O7
SMILES
CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C
InChI
InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1
InChIKey
YTLKDGZSNPIHNO-UXHICEINSA-N
Compound name
2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

386.13657 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.143846 187.9
[M+Na]+ 409.125788 195.4
[M-H]- 385.129294 194.8
[M+NH4]+ 404.170393 200.9
[M+K]+ 425.099728 195.9
[M+H-H2O]+ 369.133830 182.7
[M+HCOO]- 431.134771 202.9
[M+CH3COO]- 445.150421 221.0
[M+Na-2H]- 407.111236 189.9
[M]+ 386.13602142 196.4
[M]- 386.13711858 196.4
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