PubChemLite - Kentsin (C21H40N8O6)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)N)O

InChI

InChI=1S/C21H40N8O6/c1-12(30)16(23)19(33)29-11-5-8-15(29)18(32)27-13(7-4-10-26-21(24)25)17(31)28-14(20(34)35)6-2-3-9-22/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1

InChIKey

OTAMFXXAGYBAQL-YXMSTPNBSA-N

Compound name

(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic 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]+	501.31435	223.5
[M+Na]+	523.29629	222.4
[M-H]-	499.29979	221.6
[M+NH4]+	518.34089	207.2
[M+K]+	539.27023	225.4
[M+H-H2O]+	483.30433	204.3
[M+HCOO]-	545.30527	188.4
[M+CH3COO]-	559.32092	260.1
[M+Na-2H]-	521.28174	252.9
[M]+	500.30652	251.8
[M]-	500.30762	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.31435

223.5

[M+Na]+

523.29629

222.4

[M-H]-

499.29979

221.6

[M+NH4]+

518.34089

207.2

[M+K]+

539.27023

225.4

[M+H-H2O]+

483.30433

204.3

[M+HCOO]-

545.30527

188.4

[M+CH3COO]-

559.32092

260.1

[M+Na-2H]-

521.28174

252.9

[M]+

500.30652

251.8

[M]-

500.30762

251.8

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

Kentsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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