PubChemLite - 4-(hydroxymethylphosphinyl)-l-2-aminobutanoyl-l-alanyl-l-leucine (C14H27N3O6P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)C(CC[P+](=O)CO)N

InChI

InChI=1S/C14H26N3O6P/c1-8(2)6-11(14(21)22)17-12(19)9(3)16-13(20)10(15)4-5-24(23)7-18/h8-11,18H,4-7,15H2,1-3H3,(H2-,16,17,19,20,21,22)/p+1/t9-,10?,11-/m0/s1

InChIKey

PHPWPNCONZXSLQ-JRUYECLLSA-O

Compound name

[3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-(hydroxymethyl)-oxophosphanium

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]+	365.17104	194.4
[M+Na]+	387.15298	204.8
[M-H]-	363.15648	202.4
[M+NH4]+	382.19758	199.5
[M+K]+	403.12692	193.8
[M+H-H2O]+	347.16102	184.0
[M+HCOO]-	409.16196	189.5
[M+CH3COO]-	423.17761	214.3
[M+Na-2H]-	385.13843	186.0
[M]+	364.16321	181.8
[M]-	364.16431	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.17104

194.4

[M+Na]+

387.15298

204.8

[M-H]-

363.15648

202.4

[M+NH4]+

382.19758

199.5

[M+K]+

403.12692

193.8

[M+H-H2O]+

347.16102

184.0

[M+HCOO]-

409.16196

189.5

[M+CH3COO]-

423.17761

214.3

[M+Na-2H]-

385.13843

186.0

[M]+

364.16321

181.8

[M]-

364.16431

181.8

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

4-(hydroxymethylphosphinyl)-l-2-aminobutanoyl-l-alanyl-l-leucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe