PubChemLite - 22-deoxocucurbitacin d (C30H46O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C/C=C/C(C)(C)O)O)O)C)C

InChI

InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+

InChIKey

IJFYQSUPMMVTOA-FMIVXFBMSA-N

Compound name

17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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]+	503.33672	212.1
[M+Na]+	525.31866	216.1
[M+NH4]+	520.36326	221.3
[M+K]+	541.29260	208.1
[M-H]-	501.32216	209.1
[M+Na-2H]-	523.30411	212.8
[M]+	502.32889	212.1
[M]-	502.32999	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.33672

212.1

[M+Na]+

525.31866

216.1

[M+NH4]+

520.36326

221.3

[M+K]+

541.29260

208.1

[M-H]-

501.32216

209.1

[M+Na-2H]-

523.30411

212.8

[M]+

502.32889

212.1

[M]-

502.32999

212.1

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

22-deoxocucurbitacin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe