PubChemLite - Phaseolus e (C25H34O12)

Structural Information

Molecular Formula

SMILES

CC12C3C(C45CC(=C)C(C4)(CCC5C3(CC(C1O)OC6C(C(C(C(O6)CO)O)O)O)OC2=O)O)C(=O)O

InChI

InChI=1S/C25H34O12/c1-9-5-23-8-24(9,34)4-3-12(23)25-6-10(35-20-16(29)15(28)14(27)11(7-26)36-20)18(30)22(2,21(33)37-25)17(25)13(23)19(31)32/h10-18,20,26-30,34H,1,3-8H2,2H3,(H,31,32)

InChIKey

RWSSUUKUVKNZLZ-UHFFFAOYSA-N

Compound name

5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

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]+	527.21228	222.1
[M+Na]+	549.19422	223.8
[M-H]-	525.19772	219.5
[M+NH4]+	544.23882	222.9
[M+K]+	565.16816	230.2
[M+H-H2O]+	509.20226	213.9
[M+HCOO]-	571.20320	225.1
[M+CH3COO]-	585.21885	229.4
[M+Na-2H]-	547.17967	232.7
[M]+	526.20445	219.9
[M]-	526.20555	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.21228

222.1

[M+Na]+

549.19422

223.8

[M-H]-

525.19772

219.5

[M+NH4]+

544.23882

222.9

[M+K]+

565.16816

230.2

[M+H-H2O]+

509.20226

213.9

[M+HCOO]-

571.20320

225.1

[M+CH3COO]-

585.21885

229.4

[M+Na-2H]-

547.17967

232.7

[M]+

526.20445

219.9

[M]-

526.20555

219.9

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

Phaseolus e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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