PubChemLite - Kuguacin g (C30H44O6)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)CC(C)(C)O)[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/C30H44O6/c1-17(14-18(32)15-25(2,3)35)19-10-11-28(7)23-22(34)24-30(36-24)20(8-9-21(33)26(30,4)5)29(23,16-31)13-12-27(19,28)6/h16-17,19-20,23-24,35H,8-15H2,1-7H3/t17-,19-,20?,23?,24+,27-,28+,29-,30-/m1/s1

InChIKey

FXSHCBSQWAENEL-OQZJKZQRSA-N

Compound name

(1R,7S,9R,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,12,16-tetramethyl-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]+	501.32106	215.1
[M+Na]+	523.30300	221.2
[M-H]-	499.30650	219.1
[M+NH4]+	518.34760	229.8
[M+K]+	539.27694	220.2
[M+H-H2O]+	483.31104	213.7
[M+HCOO]-	545.31198	213.3
[M+CH3COO]-	559.32763	245.1
[M+Na-2H]-	521.28845	216.2
[M]+	500.31323	220.1
[M]-	500.31433	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.32106

215.1

[M+Na]+

523.30300

221.2

[M-H]-

499.30650

219.1

[M+NH4]+

518.34760

229.8

[M+K]+

539.27694

220.2

[M+H-H2O]+

483.31104

213.7

[M+HCOO]-

545.31198

213.3

[M+CH3COO]-

559.32763

245.1

[M+Na-2H]-

521.28845

216.2

[M]+

500.31323

220.1

[M]-

500.31433

220.1

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

Kuguacin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe