PubChemLite - (3b,16a,21b,22a)-12-oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al (C35H54O7)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C)O)CO)(C)C)O

InChI

InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+

InChIKey

IQYIDEWXVLGTDZ-AWQFTUOYSA-N

Compound name

[9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (E)-2-methylbut-2-enoate

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]+	587.39424	236.1
[M+Na]+	609.37618	240.1
[M-H]-	585.37968	233.6
[M+NH4]+	604.42078	252.2
[M+K]+	625.35012	236.2
[M+H-H2O]+	569.38422	229.9
[M+HCOO]-	631.38516	228.4
[M+CH3COO]-	645.40081	256.9
[M+Na-2H]-	607.36163	234.1
[M]+	586.38641	232.5
[M]-	586.38751	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.39424

236.1

[M+Na]+

609.37618

240.1

[M-H]-

585.37968

233.6

[M+NH4]+

604.42078

252.2

[M+K]+

625.35012

236.2

[M+H-H2O]+

569.38422

229.9

[M+HCOO]-

631.38516

228.4

[M+CH3COO]-

645.40081

256.9

[M+Na-2H]-

607.36163

234.1

[M]+

586.38641

232.5

[M]-

586.38751

232.5

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

(3b,16a,21b,22a)-12-oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe