PubChemLite - Kuguacin q (C29H44O5)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1[C@@]23CC[C@@]4([C@H](CC[C@]4(C2C(=O)C[C@]5(C3CCC(=O)C5(C)C)O1)C)[C@H](C)CC(=O)C)C

InChI

InChI=1S/C29H44O5/c1-8-33-24-28-14-13-26(6)19(17(2)15-18(3)30)11-12-27(26,7)23(28)20(31)16-29(34-24)21(28)9-10-22(32)25(29,4)5/h17,19,21,23-24H,8-16H2,1-7H3/t17-,19-,21?,23?,24-,26-,27+,28-,29-/m1/s1

InChIKey

GZCDSZKNRYAXTC-IJGCGQJNSA-N

Compound name

(1R,5S,8R,9R,12R,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-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]+	473.32616	208.1
[M+Na]+	495.30810	213.2
[M-H]-	471.31160	213.8
[M+NH4]+	490.35270	231.0
[M+K]+	511.28204	209.3
[M+H-H2O]+	455.31614	203.6
[M+HCOO]-	517.31708	211.9
[M+CH3COO]-	531.33273	241.0
[M+Na-2H]-	493.29355	205.0
[M]+	472.31833	208.4
[M]-	472.31943	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.32616

208.1

[M+Na]+

495.30810

213.2

[M-H]-

471.31160

213.8

[M+NH4]+

490.35270

231.0

[M+K]+

511.28204

209.3

[M+H-H2O]+

455.31614

203.6

[M+HCOO]-

517.31708

211.9

[M+CH3COO]-

531.33273

241.0

[M+Na-2H]-

493.29355

205.0

[M]+

472.31833

208.4

[M]-

472.31943

208.4

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

Kuguacin q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe