PubChemLite - Kuguacin f (C30H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3(C2C(=O)[C@H]4[C@@]5(C3CCC(=O)C5(C)C)O4)C=O)C)C

InChI

InChI=1S/C30H42O5/c1-17(2)14-19(32)15-18(3)20-10-11-28(7)24-23(34)25-30(35-25)21(8-9-22(33)26(30,4)5)29(24,16-31)13-12-27(20,28)6/h14,16,18,20-21,24-25H,8-13,15H2,1-7H3/t18-,20-,21?,24?,25+,27-,28+,29-,30-/m1/s1

InChIKey

QWTHMZHAIKJOPN-JBINIDSTSA-N

Compound name

(1R,7S,9R,12S,15R,16R)-6,6,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-5,10-dioxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-1-carbaldehyde

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]+	483.31050	211.1
[M+Na]+	505.29244	217.6
[M-H]-	481.29594	216.4
[M+NH4]+	500.33704	227.0
[M+K]+	521.26638	215.7
[M+H-H2O]+	465.30048	208.3
[M+HCOO]-	527.30142	211.4
[M+CH3COO]-	541.31707	244.3
[M+Na-2H]-	503.27789	209.0
[M]+	482.30267	214.9
[M]-	482.30377	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31050

211.1

[M+Na]+

505.29244

217.6

[M-H]-

481.29594

216.4

[M+NH4]+

500.33704

227.0

[M+K]+

521.26638

215.7

[M+H-H2O]+

465.30048

208.3

[M+HCOO]-

527.30142

211.4

[M+CH3COO]-

541.31707

244.3

[M+Na-2H]-

503.27789

209.0

[M]+

482.30267

214.9

[M]-

482.30377

214.9

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

Kuguacin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe