PubChemLite - 22-deoxoisocucurbitacin d (C30H46O6)

Structural Information

Molecular Formula

SMILES

CC1(C(C(=O)CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C/C=C/C(C)(C)O)O)O)C)C)C)O)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/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+

InChIKey

LTAMPOZNZZLEID-FMIVXFBMSA-N

Compound name

17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-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	220.4
[M+Na]+	525.31866	226.0
[M-H]-	501.32216	219.1
[M+NH4]+	520.36326	237.9
[M+K]+	541.29260	220.7
[M+H-H2O]+	485.32670	219.2
[M+HCOO]-	547.32764	219.1
[M+CH3COO]-	561.34329	239.9
[M+Na-2H]-	523.30411	221.9
[M]+	502.32889	218.7
[M]-	502.32999	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.33672

220.4

[M+Na]+

525.31866

226.0

[M-H]-

501.32216

219.1

[M+NH4]+

520.36326

237.9

[M+K]+

541.29260

220.7

[M+H-H2O]+

485.32670

219.2

[M+HCOO]-

547.32764

219.1

[M+CH3COO]-

561.34329

239.9

[M+Na-2H]-

523.30411

221.9

[M]+

502.32889

218.7

[M]-

502.32999

218.7

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

22-deoxoisocucurbitacin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe