PubChemLite - Pilosanol b (C28H30O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1

InChIKey

KAAFBPHWBXQTAW-KDYSTLNUSA-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-methylpropan-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	226.2
[M+Na]+	549.17312	231.3
[M-H]-	525.17662	229.5
[M+NH4]+	544.21772	227.1
[M+K]+	565.14706	230.7
[M+H-H2O]+	509.18116	217.0
[M+HCOO]-	571.18210	231.3
[M+CH3COO]-	585.19775	245.0
[M+Na-2H]-	547.15857	218.9
[M]+	526.18335	229.1
[M]-	526.18445	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19118

226.2

[M+Na]+

549.17312

231.3

[M-H]-

525.17662

229.5

[M+NH4]+

544.21772

227.1

[M+K]+

565.14706

230.7

[M+H-H2O]+

509.18116

217.0

[M+HCOO]-

571.18210

231.3

[M+CH3COO]-

585.19775

245.0

[M+Na-2H]-

547.15857

218.9

[M]+

526.18335

229.1

[M]-

526.18445

229.1

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

Pilosanol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe