PubChemLite - 128056-14-4 (C18H23N7O7)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CC(=O)N(C(=O)N3)CC(=O)O)C(=O)N

InChI

InChI=1S/C18H23N7O7/c19-15(29)12-2-1-3-24(12)17(31)11(4-9-6-20-8-21-9)22-16(30)10-5-13(26)25(7-14(27)28)18(32)23-10/h6,8,10-12H,1-5,7H2,(H2,19,29)(H,20,21)(H,22,30)(H,23,32)(H,27,28)/t10-,11-,12-/m0/s1

InChIKey

RZUZWAHHAMOBFU-SRVKXCTJSA-N

Compound name

2-[(4S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-2,6-dioxo-1,3-diazinan-1-yl]acetic 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]+	450.17318	196.9
[M+Na]+	472.15512	196.6
[M-H]-	448.15862	196.5
[M+NH4]+	467.19972	198.3
[M+K]+	488.12906	194.7
[M+H-H2O]+	432.16316	187.6
[M+HCOO]-	494.16410	203.9
[M+CH3COO]-	508.17975	229.1
[M+Na-2H]-	470.14057	188.5
[M]+	449.16535	188.8
[M]-	449.16645	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.17318

196.9

[M+Na]+

472.15512

196.6

[M-H]-

448.15862

196.5

[M+NH4]+

467.19972

198.3

[M+K]+

488.12906

194.7

[M+H-H2O]+

432.16316

187.6

[M+HCOO]-

494.16410

203.9

[M+CH3COO]-

508.17975

229.1

[M+Na-2H]-

470.14057

188.5

[M]+

449.16535

188.8

[M]-

449.16645

188.8

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

128056-14-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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