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 213.4
[M+Na]+ 537.13672 220.4
[M-H]- 513.14022 217.4
[M+NH4]+ 532.18132 221.4
[M+K]+ 553.11066 221.4
[M+H-H2O]+ 497.14476 209.3
[M+HCOO]- 559.14570 218.7
[M+CH3COO]- 573.16135 242.8
[M+Na-2H]- 535.12217 211.1
[M]+ 514.14695 219.8
[M]- 514.14805 219.8
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.