PubChemLite - Diethyl 2,2'-(((5-(2-amino-5-isobutylthiazol-4-yl)furan-2-yl)phosphanediyl)bis(azanediyl))(2s,2's)-dipropionate (C21H33N4O5PS)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](C)NP(C1=CC=C(O1)C2=C(SC(=N2)N)CC(C)C)N[C@@H](C)C(=O)OCC

InChI

InChI=1S/C21H33N4O5PS/c1-7-28-19(26)13(5)24-31(25-14(6)20(27)29-8-2)17-10-9-15(30-17)18-16(11-12(3)4)32-21(22)23-18/h9-10,12-14,24-25H,7-8,11H2,1-6H3,(H2,22,23)/t13-,14-/m0/s1

InChIKey

JGCMEVUWRCNKKE-KBPBESRZSA-N

Compound name

ethyl (2S)-2-[[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphanyl]amino]propanoate

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]+	485.19820	219.7
[M+Na]+	507.18014	220.4
[M-H]-	483.18364	224.5
[M+NH4]+	502.22474	227.5
[M+K]+	523.15408	221.2
[M+H-H2O]+	467.18818	208.7
[M+HCOO]-	529.18912	240.0
[M+CH3COO]-	543.20477	246.4
[M+Na-2H]-	505.16559	208.7
[M]+	484.19037	227.6
[M]-	484.19147	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19820

219.7

[M+Na]+

507.18014

220.4

[M-H]-

483.18364

224.5

[M+NH4]+

502.22474

227.5

[M+K]+

523.15408

221.2

[M+H-H2O]+

467.18818

208.7

[M+HCOO]-

529.18912

240.0

[M+CH3COO]-

543.20477

246.4

[M+Na-2H]-

505.16559

208.7

[M]+

484.19037

227.6

[M]-

484.19147

227.6

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

Diethyl 2,2'-(((5-(2-amino-5-isobutylthiazol-4-yl)furan-2-yl)phosphanediyl)bis(azanediyl))(2s,2's)-dipropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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