PubChemLite - L-glutamic acid, n-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, 1,5-diethyl ester, 4-methylbenzenesulfonate (1:1) (C24H29N5O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N

InChI

InChI=1S/C24H29N5O6/c1-3-34-18(30)12-11-17(23(33)35-4-2)27-21(31)15-8-5-14(6-9-15)7-10-16-13-26-20-19(16)22(32)29-24(25)28-20/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,27,31)(H4,25,26,28,29,32)/t17-/m0/s1

InChIKey

DEJAOZLLEHXUBF-KRWDZBQOSA-N

Compound name

diethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

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]+	484.21908	213.7
[M+Na]+	506.20102	217.3
[M-H]-	482.20452	214.8
[M+NH4]+	501.24562	217.2
[M+K]+	522.17496	213.1
[M+H-H2O]+	466.20906	203.3
[M+HCOO]-	528.21000	228.8
[M+CH3COO]-	542.22565	239.0
[M+Na-2H]-	504.18647	211.3
[M]+	483.21125	217.1
[M]-	483.21235	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.21908

213.7

[M+Na]+

506.20102

217.3

[M-H]-

482.20452

214.8

[M+NH4]+

501.24562

217.2

[M+K]+

522.17496

213.1

[M+H-H2O]+

466.20906

203.3

[M+HCOO]-

528.21000

228.8

[M+CH3COO]-

542.22565

239.0

[M+Na-2H]-

504.18647

211.3

[M]+

483.21125

217.1

[M]-

483.21235

217.1

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

L-glutamic acid, n-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, 1,5-diethyl ester, 4-methylbenzenesulfonate (1:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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