PubChemLite - Penilactone a (C25H26O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@]2([C@](CC3=C(O2)C(=CC(=C3O)C(=O)C)C)(C(=O)O1)CC4=C(C(=CC(=C4O)C(=O)C)C)O)O

InChI

InChI=1S/C25H26O9/c1-10-6-15(12(3)26)20(29)17(19(10)28)8-24-9-18-21(30)16(13(4)27)7-11(2)22(18)34-25(24,32)14(5)33-23(24)31/h6-7,14,28-30,32H,8-9H2,1-5H3/t14-,24-,25+/m1/s1

InChIKey

PJEDYQWLAZPOEC-ZIHYYHESSA-N

Compound name

(3R,3aR,9aS)-7-acetyl-9a-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3a,8-dihydroxy-3,5-dimethyl-3,9-dihydrofuro[3,4-b]chromen-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	471.16496	205.9
[M+Na]+	493.14690	214.9
[M-H]-	469.15040	211.7
[M+NH4]+	488.19150	217.1
[M+K]+	509.12084	214.4
[M+H-H2O]+	453.15494	201.6
[M+HCOO]-	515.15588	213.7
[M+CH3COO]-	529.17153	235.9
[M+Na-2H]-	491.13235	204.5
[M]+	470.15713	212.0
[M]-	470.15823	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.16496

205.9

[M+Na]+

493.14690

214.9

[M-H]-

469.15040

211.7

[M+NH4]+

488.19150

217.1

[M+K]+

509.12084

214.4

[M+H-H2O]+

453.15494

201.6

[M+HCOO]-

515.15588

213.7

[M+CH3COO]-

529.17153

235.9

[M+Na-2H]-

491.13235

204.5

[M]+

470.15713

212.0

[M]-

470.15823

212.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Penilactone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe