PubChemLite - Chembl181570 (C21H31NO5S)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)N1[C@H]([C@H](C[C@@]1(CC(C)C)C(=O)O)C(=O)O)C2=CC=CS2

InChI

InChI=1S/C21H31NO5S/c1-4-5-6-7-10-17(23)22-18(16-9-8-11-28-16)15(19(24)25)13-21(22,20(26)27)12-14(2)3/h8-9,11,14-15,18H,4-7,10,12-13H2,1-3H3,(H,24,25)(H,26,27)/t15-,18+,21-/m0/s1

InChIKey

GWBIFQYYLDUJAF-KLHJMIIUSA-N

Compound name

(2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic 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]+	410.19958	200.1
[M+Na]+	432.18152	203.2
[M-H]-	408.18502	202.2
[M+NH4]+	427.22612	213.9
[M+K]+	448.15546	200.1
[M+H-H2O]+	392.18956	195.3
[M+HCOO]-	454.19050	209.0
[M+CH3COO]-	468.20615	218.5
[M+Na-2H]-	430.16697	191.0
[M]+	409.19175	204.0
[M]-	409.19285	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.19958

200.1

[M+Na]+

432.18152

203.2

[M-H]-

408.18502

202.2

[M+NH4]+

427.22612

213.9

[M+K]+

448.15546

200.1

[M+H-H2O]+

392.18956

195.3

[M+HCOO]-

454.19050

209.0

[M+CH3COO]-

468.20615

218.5

[M+Na-2H]-

430.16697

191.0

[M]+

409.19175

204.0

[M]-

409.19285

204.0

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

Chembl181570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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