PubChemLite - Kuguacin p (C27H40O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20,22H,7-15H2,1-6H3/t16-,18-,20?,22?,24-,25+,26-,27-/m1/s1

InChIKey

NHXVFBTWUGMIIZ-BHAYZWHJSA-N

Compound name

(1R,5S,8R,9R,12R)-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]+	429.29994	199.6
[M+Na]+	451.28188	205.0
[M-H]-	427.28538	205.5
[M+NH4]+	446.32648	224.1
[M+K]+	467.25582	200.5
[M+H-H2O]+	411.28992	194.5
[M+HCOO]-	473.29086	204.1
[M+CH3COO]-	487.30651	232.1
[M+Na-2H]-	449.26733	197.0
[M]+	428.29211	197.3
[M]-	428.29321	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

199.6

[M+Na]+

451.28188

205.0

[M-H]-

427.28538

205.5

[M+NH4]+

446.32648

224.1

[M+K]+

467.25582

200.5

[M+H-H2O]+

411.28992

194.5

[M+HCOO]-

473.29086

204.1

[M+CH3COO]-

487.30651

232.1

[M+Na-2H]-

449.26733

197.0

[M]+

428.29211

197.3

[M]-

428.29321

197.3

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

Kuguacin p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe