Chichipegenin (C30H50O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)C)O)C)C

InChI

InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3

InChIKey

CTNHZEZBBGIUJB-UHFFFAOYSA-N

Compound name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol

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]+	475.37818	217.1
[M+Na]+	497.36012	223.1
[M-H]-	473.36362	216.1
[M+NH4]+	492.40472	238.1
[M+K]+	513.33406	216.8
[M+H-H2O]+	457.36816	209.0
[M+HCOO]-	519.36910	212.4
[M+CH3COO]-	533.38475	221.2
[M+Na-2H]-	495.34557	217.1
[M]+	474.37035	210.2
[M]-	474.37145	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.37818

217.1

[M+Na]+

497.36012

223.1

[M-H]-

473.36362

216.1

[M+NH4]+

492.40472

238.1

[M+K]+

513.33406

216.8

[M+H-H2O]+

457.36816

209.0

[M+HCOO]-

519.36910

212.4

[M+CH3COO]-

533.38475

221.2

[M+Na-2H]-

495.34557

217.1

[M]+

474.37035

210.2

[M]-

474.37145

210.2

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

Chichipegenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe