PubChemLite - Comnostin c (C27H38O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(C3CC[C@@]([C@@]3(CCC2[C@]1(C)CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C(=O)O)C

InChI

InChI=1S/C27H38O5/c1-16-8-11-24(2)20(9-12-26(4)21(24)10-13-27(26,5)23(31)32)25(16,3)15-18-14-17(22(29)30)6-7-19(18)28/h6-7,14,16,20-21,28H,8-13,15H2,1-5H3,(H,29,30)(H,31,32)/t16-,20?,21?,24+,25-,26-,27+/m1/s1

InChIKey

VEXFNNZBZUDQNY-DALJTSPUSA-N

Compound name

(3R,3aR,6R,7R,9aS)-6-[(5-carboxy-2-hydroxyphenyl)methyl]-3,3a,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3-carboxylic acid

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]+	443.27918	206.5
[M+Na]+	465.26112	212.0
[M-H]-	441.26462	209.7
[M+NH4]+	460.30572	225.4
[M+K]+	481.23506	207.0
[M+H-H2O]+	425.26916	202.0
[M+HCOO]-	487.27010	212.1
[M+CH3COO]-	501.28575	228.1
[M+Na-2H]-	463.24657	204.0
[M]+	442.27135	203.4
[M]-	442.27245	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.27918

206.5

[M+Na]+

465.26112

212.0

[M-H]-

441.26462

209.7

[M+NH4]+

460.30572

225.4

[M+K]+

481.23506

207.0

[M+H-H2O]+

425.26916

202.0

[M+HCOO]-

487.27010

212.1

[M+CH3COO]-

501.28575

228.1

[M+Na-2H]-

463.24657

204.0

[M]+

442.27135

203.4

[M]-

442.27245

203.4

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

Comnostin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe