PubChemLite - Pilosanol c (C28H30O10)

Structural Information

Molecular Formula

SMILES

CCCC(=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/C28H30O10/c1-4-5-18(30)23-25(36)16(24(35)12(2)26(23)37-3)9-14-19(31)11-20(32)15-10-22(34)27(38-28(14)15)13-6-7-17(29)21(33)8-13/h6-8,11,22,27,29,31-36H,4-5,9-10H2,1-3H3/t22-,27+/m0/s1

InChIKey

UYBMYSLWGHMDRE-WXVAWEFUSA-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]butan-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]+	527.19118	227.1
[M+Na]+	549.17312	232.5
[M-H]-	525.17662	230.3
[M+NH4]+	544.21772	228.0
[M+K]+	565.14706	231.1
[M+H-H2O]+	509.18116	217.4
[M+HCOO]-	571.18210	233.0
[M+CH3COO]-	585.19775	243.9
[M+Na-2H]-	547.15857	220.8
[M]+	526.18335	230.4
[M]-	526.18445	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19118

227.1

[M+Na]+

549.17312

232.5

[M-H]-

525.17662

230.3

[M+NH4]+

544.21772

228.0

[M+K]+

565.14706

231.1

[M+H-H2O]+

509.18116

217.4

[M+HCOO]-

571.18210

233.0

[M+CH3COO]-

585.19775

243.9

[M+Na-2H]-

547.15857

220.8

[M]+

526.18335

230.4

[M]-

526.18445

230.4

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

Pilosanol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe