PubChemLite - Pilosanol a (C29H32O10)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC

InChI

InChI=1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12?,22-,28+/m0/s1

InChIKey

AXODAJZSINDBPB-WAUBUFGSSA-N

Compound name

1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylbutan-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]+	541.20678	230.5
[M+Na]+	563.18872	235.1
[M-H]-	539.19222	233.5
[M+NH4]+	558.23332	230.8
[M+K]+	579.16266	234.3
[M+H-H2O]+	523.19676	221.0
[M+HCOO]-	585.19770	235.1
[M+CH3COO]-	599.21335	247.8
[M+Na-2H]-	561.17417	222.7
[M]+	540.19895	233.6
[M]-	540.20005	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.20678

230.5

[M+Na]+

563.18872

235.1

[M-H]-

539.19222

233.5

[M+NH4]+

558.23332

230.8

[M+K]+

579.16266

234.3

[M+H-H2O]+

523.19676

221.0

[M+HCOO]-

585.19770

235.1

[M+CH3COO]-

599.21335

247.8

[M+Na-2H]-

561.17417

222.7

[M]+

540.19895

233.6

[M]-

540.20005

233.6

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

Pilosanol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe