PubChemLite - L-mdam (C21H21N7O5)

Structural Information

Molecular Formula

SMILES

C=C(C[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)O

InChI

InChI=1S/C21H21N7O5/c1-10(19(30)31)8-14(20(32)33)26-18(29)12-5-2-11(3-6-12)4-7-13-9-24-17-15(25-13)16(22)27-21(23)28-17/h2-3,5-6,9,14H,1,4,7-8H2,(H,26,29)(H,30,31)(H,32,33)(H4,22,23,24,27,28)/t14-/m0/s1

InChIKey

QCLDSHDOWCMFBV-AWEZNQCLSA-N

Compound name

(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic 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]+	452.16771	203.6
[M+Na]+	474.14965	207.2
[M-H]-	450.15315	203.1
[M+NH4]+	469.19425	204.4
[M+K]+	490.12359	203.0
[M+H-H2O]+	434.15769	193.0
[M+HCOO]-	496.15863	215.6
[M+CH3COO]-	510.17428	239.3
[M+Na-2H]-	472.13510	203.6
[M]+	451.15988	201.3
[M]-	451.16098	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.16771

203.6

[M+Na]+

474.14965

207.2

[M-H]-

450.15315

203.1

[M+NH4]+

469.19425

204.4

[M+K]+

490.12359

203.0

[M+H-H2O]+

434.15769

193.0

[M+HCOO]-

496.15863

215.6

[M+CH3COO]-

510.17428

239.3

[M+Na-2H]-

472.13510

203.6

[M]+

451.15988

201.3

[M]-

451.16098

201.3

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

L-mdam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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