PubChemLite - Gs-9669 (C30H41NO6S)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@@H](CC1)C(=O)N(C2CCC(CC2)(CO[C@H]3CCOC3)O)C4=C(SC(=C4)C#CC(C)(C)C)C(=O)O

InChI

InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22?,23-,30?/m0/s1

InChIKey

MUICUPWICXUNRS-UVXQUXCMSA-N

Compound name

5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-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]+	544.27272	238.1
[M+Na]+	566.25466	240.8
[M-H]-	542.25816	245.0
[M+NH4]+	561.29926	245.0
[M+K]+	582.22860	235.1
[M+H-H2O]+	526.26270	226.8
[M+HCOO]-	588.26364	238.3
[M+CH3COO]-	602.27929	246.2
[M+Na-2H]-	564.24011	228.7
[M]+	543.26489	231.1
[M]-	543.26599	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.27272

238.1

[M+Na]+

566.25466

240.8

[M-H]-

542.25816

245.0

[M+NH4]+

561.29926

245.0

[M+K]+

582.22860

235.1

[M+H-H2O]+

526.26270

226.8

[M+HCOO]-

588.26364

238.3

[M+CH3COO]-

602.27929

246.2

[M+Na-2H]-

564.24011

228.7

[M]+

543.26489

231.1

[M]-

543.26599

231.1

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

Gs-9669

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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