CID 71481659

Penilactone b

Structural Information

Molecular Formula
C26H26O11
SMILES
CC1=CC(=C(C(=C1O)C[C@@]23CC4=C(C(=CC(=C4O)C(=O)C)C)O[C@@]2([C@@H](OC3=O)CC(=O)O)O)O)C(=O)C
InChI
InChI=1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)/t18-,25-,26+/m0/s1
InChIKey
BZMBZYHOJLRPNO-LGIRGXTLSA-N
Compound name
2-[(3S,3aS,9aR)-7-acetyl-9a-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3a,8-dihydroxy-5-methyl-1-oxo-3,9-dihydrofuro[3,4-b]chromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.1475 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.15478 212.6
[M+Na]+ 537.13672 220.3
[M+NH4]+ 532.18132 216.2
[M+K]+ 553.11066 218.9
[M-H]- 513.14022 212.7
[M+Na-2H]- 535.12217 211.1
[M]+ 514.14695 213.5
[M]- 514.14805 213.5
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

No patent data available for this compound.