1147403-03-9 (C23H33N3O8)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C#N

InChI

InChI=1S/C23H33N3O8/c24-9-14-2-1-3-26(14)15(27)10-25-22-5-12-4-13(6-22)8-23(7-12,11-22)34-21-18(30)16(28)17(29)19(33-21)20(31)32/h12-14,16-19,21,25,28-30H,1-8,10-11H2,(H,31,32)/t12-,13+,14-,16-,17-,18+,19-,21-,22?,23?/m0/s1

InChIKey

PSIDBGKCTWXOHS-BADMEQAASA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-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]+	480.234056	200.7
[M+Na]+	502.215998	203.1
[M-H]-	478.219504	195.0
[M+NH4]+	497.260603	211.8
[M+K]+	518.189938	194.4
[M+H-H2O]+	462.224040	189.9
[M+HCOO]-	524.224981	192.8
[M+CH3COO]-	538.240631	202.1
[M+Na-2H]-	500.201446	203.1
[M]+	479.22623142	194.2
[M]-	479.22732858	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.234056

200.7

[M+Na]+

502.215998

203.1

[M-H]-

478.219504

195.0

[M+NH4]+

497.260603

211.8

[M+K]+

518.189938

194.4

[M+H-H2O]+

462.224040

189.9

[M+HCOO]-

524.224981

192.8

[M+CH3COO]-

538.240631

202.1

[M+Na-2H]-

500.201446

203.1

[M]+

479.22623142

194.2

[M]-

479.22732858

194.2

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

1147403-03-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe