PubChemLite - Goralatide (C20H33N5O9)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O

InChI

InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1

InChIKey

HJDRXEQUFWLOGJ-AJNGGQMLSA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-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]+	488.23508	208.6
[M+Na]+	510.21702	224.2
[M-H]-	486.22052	222.6
[M+NH4]+	505.26162	216.1
[M+K]+	526.19096	213.3
[M+H-H2O]+	470.22506	201.0
[M+HCOO]-	532.22600	198.7
[M+CH3COO]-	546.24165	244.0
[M+Na-2H]-	508.20247	199.0
[M]+	487.22725	197.2
[M]-	487.22835	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.23508

208.6

[M+Na]+

510.21702

224.2

[M-H]-

486.22052

222.6

[M+NH4]+

505.26162

216.1

[M+K]+

526.19096

213.3

[M+H-H2O]+

470.22506

201.0

[M+HCOO]-

532.22600

198.7

[M+CH3COO]-

546.24165

244.0

[M+Na-2H]-

508.20247

199.0

[M]+

487.22725

197.2

[M]-

487.22835

197.2

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

Goralatide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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