PubChemLite - Guamamide (C25H45NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC(C)C(C(C)C(=O)NC[C@@H](CC(=O)OC)O)OC(=O)C

InChI

InChI=1S/C25H45NO8/c1-6-7-8-9-10-11-12-13-14-15-22(29)33-19(3)24(34-20(4)27)18(2)25(31)26-17-21(28)16-23(30)32-5/h18-19,21,24,28H,6-17H2,1-5H3,(H,26,31)/t18?,19?,21-,24?/m1/s1

InChIKey

NKCAMZIYBHRHKW-IYGBNXAISA-N

Compound name

[3-acetyloxy-5-[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]-4-methyl-5-oxopentan-2-yl] dodecanoate

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]+	488.32178	226.7
[M+Na]+	510.30372	236.0
[M-H]-	486.30722	229.6
[M+NH4]+	505.34832	238.6
[M+K]+	526.27766	233.7
[M+H-H2O]+	470.31176	230.3
[M+HCOO]-	532.31270	220.6
[M+CH3COO]-	546.32835	242.6
[M+Na-2H]-	508.28917	217.4
[M]+	487.31395	225.0
[M]-	487.31505	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.32178

226.7

[M+Na]+

510.30372

236.0

[M-H]-

486.30722

229.6

[M+NH4]+

505.34832

238.6

[M+K]+

526.27766

233.7

[M+H-H2O]+

470.31176

230.3

[M+HCOO]-

532.31270

220.6

[M+CH3COO]-

546.32835

242.6

[M+Na-2H]-

508.28917

217.4

[M]+

487.31395

225.0

[M]-

487.31505

225.0

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

Guamamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe