PubChemLite - Kuguacin m (C22H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(=O)[C@]1(CC[C@]34C2C=C[C@]5(C3CCC(=O)C5(C)C)OC4=O)C

InChI

InChI=1S/C22H28O4/c1-18(2)15(23)6-5-14-21-12-11-20(4)16(24)8-9-19(20,3)13(21)7-10-22(14,18)26-17(21)25/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3/t13?,14?,19-,20+,21-,22+/m0/s1

InChIKey

ZZCFOYQURYOXSX-QDBKVTASSA-N

Compound name

(1R,5S,9S,12S)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-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]+	357.20604	177.8
[M+Na]+	379.18798	187.2
[M-H]-	355.19148	185.6
[M+NH4]+	374.23258	205.6
[M+K]+	395.16192	182.2
[M+H-H2O]+	339.19602	172.1
[M+HCOO]-	401.19696	187.7
[M+CH3COO]-	415.21261	188.7
[M+Na-2H]-	377.17343	180.5
[M]+	356.19821	176.8
[M]-	356.19931	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.20604

177.8

[M+Na]+

379.18798

187.2

[M-H]-

355.19148

185.6

[M+NH4]+

374.23258

205.6

[M+K]+

395.16192

182.2

[M+H-H2O]+

339.19602

172.1

[M+HCOO]-

401.19696

187.7

[M+CH3COO]-

415.21261

188.7

[M+Na-2H]-

377.17343

180.5

[M]+

356.19821

176.8

[M]-

356.19931

176.8

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

Kuguacin m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe