PubChemLite - Crotonkinensin a (C20H24O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](O1)CC5=C2C(=O)CC5(C)C)C(=O)C4=C)O

InChI

InChI=1S/C20H24O4/c1-9-10-5-6-13-19(4)15-11(18(2,3)8-12(15)21)7-14(24-19)20(13,16(9)22)17(10)23/h10,13-14,17,23H,1,5-8H2,2-4H3/t10-,13-,14-,17+,19-,20-/m0/s1

InChIKey

MJXXHOYVYOQSOU-KTGBWCAVSA-N

Compound name

(1S,2S,5S,8R,9S,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10(14)-ene-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]+	329.17473	174.7
[M+Na]+	351.15667	185.0
[M-H]-	327.16017	179.0
[M+NH4]+	346.20127	203.0
[M+K]+	367.13061	178.5
[M+H-H2O]+	311.16471	172.9
[M+HCOO]-	373.16565	184.5
[M+CH3COO]-	387.18130	185.8
[M+Na-2H]-	349.14212	174.9
[M]+	328.16690	175.6
[M]-	328.16800	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.17473

174.7

[M+Na]+

351.15667

185.0

[M-H]-

327.16017

179.0

[M+NH4]+

346.20127

203.0

[M+K]+

367.13061

178.5

[M+H-H2O]+

311.16471

172.9

[M+HCOO]-

373.16565

184.5

[M+CH3COO]-

387.18130

185.8

[M+Na-2H]-

349.14212

174.9

[M]+

328.16690

175.6

[M]-

328.16800

175.6

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

Crotonkinensin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe