PubChemLite - Olitorin (C35H52O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3

InChIKey

KQBVSIZPUWODNU-UHFFFAOYSA-N

Compound name

5,14-dihydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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]+	697.34298	257.4
[M+Na]+	719.32492	258.5
[M-H]-	695.32842	253.1
[M+NH4]+	714.36952	257.5
[M+K]+	735.29886	260.9
[M+H-H2O]+	679.33296	248.7
[M+HCOO]-	741.33390	259.0
[M+CH3COO]-	755.34955	262.5
[M+Na-2H]-	717.31037	273.1
[M]+	696.33515	256.2
[M]-	696.33625	256.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.34298

257.4

[M+Na]+

719.32492

258.5

[M-H]-

695.32842

253.1

[M+NH4]+

714.36952

257.5

[M+K]+

735.29886

260.9

[M+H-H2O]+

679.33296

248.7

[M+HCOO]-

741.33390

259.0

[M+CH3COO]-

755.34955

262.5

[M+Na-2H]-

717.31037

273.1

[M]+

696.33515

256.2

[M]-

696.33625

256.2

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

Olitorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe