PubChemLite - Chembl4640260 (C16H27N7O7)

Structural Information

Molecular Formula

SMILES

C(CCN)C[C@@H](C1=NN=C(O1)[C@H](CC(=O)N)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)N

InChI

InChI=1S/C16H27N7O7/c17-6-2-1-3-8(18)13-22-23-14(30-13)10(7-11(19)24)21-16(29)20-9(15(27)28)4-5-12(25)26/h8-10H,1-7,17-18H2,(H2,19,24)(H,25,26)(H,27,28)(H2,20,21,29)/t8-,9-,10-/m0/s1

InChIKey

SIMOVBGEPUKIIM-GUBZILKMSA-N

Compound name

(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic 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]+	430.20448	198.7
[M+Na]+	452.18642	196.6
[M-H]-	428.18992	196.1
[M+NH4]+	447.23102	201.4
[M+K]+	468.16036	198.8
[M+H-H2O]+	412.19446	188.2
[M+HCOO]-	474.19540	213.8
[M+CH3COO]-	488.21105	237.8
[M+Na-2H]-	450.17187	192.8
[M]+	429.19665	195.6
[M]-	429.19775	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.20448

198.7

[M+Na]+

452.18642

196.6

[M-H]-

428.18992

196.1

[M+NH4]+

447.23102

201.4

[M+K]+

468.16036

198.8

[M+H-H2O]+

412.19446

188.2

[M+HCOO]-

474.19540

213.8

[M+CH3COO]-

488.21105

237.8

[M+Na-2H]-

450.17187

192.8

[M]+

429.19665

195.6

[M]-

429.19775

195.6

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

Chembl4640260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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