PubChemLite - Kuguacin l (C25H36O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2C=C[C@]5(C3CCC(=O)C5(C)C)OC4=O)C)C

InChI

InChI=1S/C25H36O4/c1-15(14-26)16-8-10-23(5)17-9-11-25-18(6-7-19(27)21(25,2)3)24(17,20(28)29-25)13-12-22(16,23)4/h9,11,15-18,26H,6-8,10,12-14H2,1-5H3/t15-,16-,17?,18?,22-,23+,24+,25-/m1/s1

InChIKey

ZUDJUVFQGPNIMI-DMYKYEHPSA-N

Compound name

(1R,5S,8R,9R,12S)-8-[(2S)-1-hydroxypropan-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-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]+	401.26863	192.9
[M+Na]+	423.25057	200.0
[M-H]-	399.25407	198.6
[M+NH4]+	418.29517	218.3
[M+K]+	439.22451	194.9
[M+H-H2O]+	383.25861	187.8
[M+HCOO]-	445.25955	199.0
[M+CH3COO]-	459.27520	201.7
[M+Na-2H]-	421.23602	192.8
[M]+	400.26080	191.2
[M]-	400.26190	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

192.9

[M+Na]+

423.25057

200.0

[M-H]-

399.25407

198.6

[M+NH4]+

418.29517

218.3

[M+K]+

439.22451

194.9

[M+H-H2O]+

383.25861

187.8

[M+HCOO]-

445.25955

199.0

[M+CH3COO]-

459.27520

201.7

[M+Na-2H]-

421.23602

192.8

[M]+

400.26080

191.2

[M]-

400.26190

191.2

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

Kuguacin l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe