PubChemLite - (s)-2-{[(1r,4s)-4-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester (C22H26N5O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=CC3=C(N=CN=C32)N)OC4=CC=CC=C4

InChI

InChI=1S/C22H26N5O5P/c1-15(22(28)30-2)26-33(29,32-18-6-4-3-5-7-18)31-13-16-8-9-17(12-16)27-11-10-19-20(23)24-14-25-21(19)27/h3-11,14-17H,12-13H2,1-2H3,(H,26,29)(H2,23,24,25)/t15-,16-,17+,33?/m0/s1

InChIKey

DUYTUDAGYSQBIP-BSZFAEHMSA-N

Compound name

methyl (2S)-2-[[[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]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]+	472.17442	204.7
[M+Na]+	494.15636	207.9
[M-H]-	470.15986	210.8
[M+NH4]+	489.20096	211.7
[M+K]+	510.13030	206.2
[M+H-H2O]+	454.16440	191.9
[M+HCOO]-	516.16534	228.5
[M+CH3COO]-	530.18099	237.8
[M+Na-2H]-	492.14181	203.1
[M]+	471.16659	208.4
[M]-	471.16769	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.17442

204.7

[M+Na]+

494.15636

207.9

[M-H]-

470.15986

210.8

[M+NH4]+

489.20096

211.7

[M+K]+

510.13030

206.2

[M+H-H2O]+

454.16440

191.9

[M+HCOO]-

516.16534

228.5

[M+CH3COO]-

530.18099

237.8

[M+Na-2H]-

492.14181

203.1

[M]+

471.16659

208.4

[M]-

471.16769

208.4

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

(s)-2-{[(1r,4s)-4-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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