PubChemLite - Cucurbitacin s (C30H42O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O

InChI

InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1

InChIKey

MBYLRWSUZLFUTO-PQNVQGKDSA-N

Compound name

(1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione

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]+	499.30541	215.0
[M+Na]+	521.28735	222.4
[M-H]-	497.29085	219.9
[M+NH4]+	516.33195	232.6
[M+K]+	537.26129	219.3
[M+H-H2O]+	481.29539	211.2
[M+HCOO]-	543.29633	215.7
[M+CH3COO]-	557.31198	243.6
[M+Na-2H]-	519.27280	215.3
[M]+	498.29758	212.3
[M]-	498.29868	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.30541

215.0

[M+Na]+

521.28735

222.4

[M-H]-

497.29085

219.9

[M+NH4]+

516.33195

232.6

[M+K]+

537.26129

219.3

[M+H-H2O]+

481.29539

211.2

[M+HCOO]-

543.29633

215.7

[M+CH3COO]-

557.31198

243.6

[M+Na-2H]-

519.27280

215.3

[M]+

498.29758

212.3

[M]-

498.29868

212.3

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

Cucurbitacin s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe