PubChemLite - Crotonkinensin b (C20H26O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](O1)C[C@H]5C2=CCC5(C)C)C(=O)C4=C)O

InChI

InChI=1S/C20H26O3/c1-10-11-5-6-14-19(4)12-7-8-18(2,3)13(12)9-15(23-19)20(14,16(10)21)17(11)22/h7,11,13-15,17,22H,1,5-6,8-9H2,2-4H3/t11-,13-,14-,15-,17+,19+,20-/m0/s1

InChIKey

CYJRXJPSWBHVJE-ZACLSARSSA-N

Compound name

(1S,2S,5S,8R,9S,14R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-one

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]+	315.19548	174.3
[M+Na]+	337.17742	183.9
[M-H]-	313.18092	178.5
[M+NH4]+	332.22202	203.1
[M+K]+	353.15136	177.2
[M+H-H2O]+	297.18546	171.8
[M+HCOO]-	359.18640	184.0
[M+CH3COO]-	373.20205	185.2
[M+Na-2H]-	335.16287	174.4
[M]+	314.18765	174.0
[M]-	314.18875	174.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.19548

174.3

[M+Na]+

337.17742

183.9

[M-H]-

313.18092

178.5

[M+NH4]+

332.22202

203.1

[M+K]+

353.15136

177.2

[M+H-H2O]+

297.18546

171.8

[M+HCOO]-

359.18640

184.0

[M+CH3COO]-

373.20205

185.2

[M+Na-2H]-

335.16287

174.4

[M]+

314.18765

174.0

[M]-

314.18875

174.0

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

Crotonkinensin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe