PubChemLite - Physagulin g (C36H50O15)

Structural Information

Molecular Formula

SMILES

CC1=C(CC(OC1=O)C(C)C23C(O2)C(C4(C3(CCC5C4CC(C6(C5(C(=O)C=CC6)C)O)O)C)O)OC(=O)C)COC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3

InChIKey

LBNOIKRBLYMNFW-UHFFFAOYSA-N

Compound name

[2,16,17-trihydroxy-7,11-dimethyl-6-[1-[5-methyl-6-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate

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]+	723.32222	245.0
[M+Na]+	745.30416	249.1
[M-H]-	721.30766	242.9
[M+NH4]+	740.34876	246.4
[M+K]+	761.27810	242.9
[M+H-H2O]+	705.31220	235.6
[M+HCOO]-	767.31314	248.2
[M+CH3COO]-	781.32879	251.9
[M+Na-2H]-	743.28961	266.3
[M]+	722.31439	250.0
[M]-	722.31549	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.32222

245.0

[M+Na]+

745.30416

249.1

[M-H]-

721.30766

242.9

[M+NH4]+

740.34876

246.4

[M+K]+

761.27810

242.9

[M+H-H2O]+

705.31220

235.6

[M+HCOO]-

767.31314

248.2

[M+CH3COO]-

781.32879

251.9

[M+Na-2H]-

743.28961

266.3

[M]+

722.31439

250.0

[M]-

722.31549

250.0

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

Physagulin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe