23,24-dihydrocucurbitacin e (C32H46O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O

InChI

InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1

InChIKey

XZBVNQWNPRMHRH-LAMASETHSA-N

Compound name

[(6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate

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]+	559.326576	226.4
[M+Na]+	581.308518	231.2
[M-H]-	557.312024	226.2
[M+NH4]+	576.353123	241.8
[M+K]+	597.282458	229.2
[M+H-H2O]+	541.316560	225.6
[M+HCOO]-	603.317501	225.7
[M+CH3COO]-	617.333151	252.6
[M+Na-2H]-	579.293966	228.0
[M]+	558.31875142	229.5
[M]-	558.31984858	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.326576

226.4

[M+Na]+

581.308518

231.2

[M-H]-

557.312024

226.2

[M+NH4]+

576.353123

241.8

[M+K]+

597.282458

229.2

[M+H-H2O]+

541.316560

225.6

[M+HCOO]-

603.317501

225.7

[M+CH3COO]-

617.333151

252.6

[M+Na-2H]-

579.293966

228.0

[M]+

558.31875142

229.5

[M]-

558.31984858

229.5

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

23,24-dihydrocucurbitacin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe