PubChemLite - Fr 112123 (C16H30N6O6)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)O)NC(=O)[C@@H](CCCCNC(=O)[C@H](CCC(=O)N)NC(=O)CN)N

InChI

InChI=1S/C16H30N6O6/c1-9(16(27)28)21-14(25)10(18)4-2-3-7-20-15(26)11(5-6-12(19)23)22-13(24)8-17/h9-11H,2-8,17-18H2,1H3,(H2,19,23)(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t9-,10-,11+/m1/s1

InChIKey

IJFLDLYNHBRNLJ-MXWKQRLJSA-N

Compound name

(2R)-2-[[(2R)-2-amino-6-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic 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]+	403.22998	193.7
[M+Na]+	425.21192	209.9
[M-H]-	401.21542	207.6
[M+NH4]+	420.25652	196.6
[M+K]+	441.18586	198.8
[M+H-H2O]+	385.21996	186.4
[M+HCOO]-	447.22090	180.1
[M+CH3COO]-	461.23655	239.4
[M+Na-2H]-	423.19737	188.3
[M]+	402.22215	177.0
[M]-	402.22325	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.22998

193.7

[M+Na]+

425.21192

209.9

[M-H]-

401.21542

207.6

[M+NH4]+

420.25652

196.6

[M+K]+

441.18586

198.8

[M+H-H2O]+

385.21996

186.4

[M+HCOO]-

447.22090

180.1

[M+CH3COO]-

461.23655

239.4

[M+Na-2H]-

423.19737

188.3

[M]+

402.22215

177.0

[M]-

402.22325

177.0

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

Fr 112123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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