PubChemLite - Garcinuntin a (C38H50O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(CC[C@@H]1C[C@]23C[C@@H](C([C@](C2=O)(C(=O)C4=C3OC(CC4)(C)C)C(=O)C5=CC=CC=C5)(C)C)CC=C(C)C)(C)C

InChI

InChI=1S/C38H50O4/c1-24(2)15-16-28-23-37(22-27-17-19-34(4,5)21-25(27)3)32-29(18-20-35(6,7)42-32)31(40)38(33(37)41,36(28,8)9)30(39)26-13-11-10-12-14-26/h10-15,21,27-28H,16-20,22-23H2,1-9H3/t27-,28+,37-,38+/m1/s1

InChIKey

PWUSCOVSPBRUMC-UTFALEKPSA-N

Compound name

(1R,9R,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-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]+	571.37818	232.5
[M+Na]+	593.36012	237.7
[M-H]-	569.36362	240.1
[M+NH4]+	588.40472	247.0
[M+K]+	609.33406	233.9
[M+H-H2O]+	553.36816	221.3
[M+HCOO]-	615.36910	235.2
[M+CH3COO]-	629.38475	262.1
[M+Na-2H]-	591.34557	229.4
[M]+	570.37035	232.2
[M]-	570.37145	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.37818

232.5

[M+Na]+

593.36012

237.7

[M-H]-

569.36362

240.1

[M+NH4]+

588.40472

247.0

[M+K]+

609.33406

233.9

[M+H-H2O]+

553.36816

221.3

[M+HCOO]-

615.36910

235.2

[M+CH3COO]-

629.38475

262.1

[M+Na-2H]-

591.34557

229.4

[M]+

570.37035

232.2

[M]-

570.37145

232.2

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

Garcinuntin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe