PubChemLite - L-cd4a 5'-o-[4-carboxymethylphenyl methyl-l-alaninyl]phosphate (C23H27N6O7P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=C(C=C4)CC(=O)O

InChI

InChI=1S/C23H27N6O7P/c1-14(23(32)34-2)28-37(33,36-18-7-4-15(5-8-18)10-19(30)31)35-11-16-3-6-17(9-16)29-13-27-20-21(24)25-12-26-22(20)29/h3-8,12-14,16-17H,9-11H2,1-2H3,(H,28,33)(H,30,31)(H2,24,25,26)/t14-,16-,17+,37?/m0/s1

InChIKey

OBGMMZODEVBSAI-YAVFCMGGSA-N

Compound name

2-[4-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxyphenyl]acetic 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]+	531.17518	213.8
[M+Na]+	553.15712	215.6
[M-H]-	529.16062	217.9
[M+NH4]+	548.20172	216.0
[M+K]+	569.13106	215.2
[M+H-H2O]+	513.16516	201.1
[M+HCOO]-	575.16610	233.8
[M+CH3COO]-	589.18175	247.3
[M+Na-2H]-	551.14257	211.1
[M]+	530.16735	218.1
[M]-	530.16845	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.17518

213.8

[M+Na]+

553.15712

215.6

[M-H]-

529.16062

217.9

[M+NH4]+

548.20172

216.0

[M+K]+

569.13106

215.2

[M+H-H2O]+

513.16516

201.1

[M+HCOO]-

575.16610

233.8

[M+CH3COO]-

589.18175

247.3

[M+Na-2H]-

551.14257

211.1

[M]+

530.16735

218.1

[M]-

530.16845

218.1

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

L-cd4a 5'-o-[4-carboxymethylphenyl methyl-l-alaninyl]phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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