PubChemLite - 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxypentanoic acid (C26H25N7O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C(N2CC4=CN=C5C(=N4)C(=NC(=N5)N)N)C=CC=C3OCCCCC(=O)O

InChI

InChI=1S/C26H25N7O3/c27-24-23-25(32-26(28)31-24)29-14-17(30-23)15-33-19-7-2-1-6-16(19)11-12-18-20(33)8-5-9-21(18)36-13-4-3-10-22(34)35/h1-2,5-9,11-12,14H,3-4,10,13,15H2,(H,34,35)(H4,27,28,29,31,32)

InChIKey

MUZDZQDUKFWODZ-UHFFFAOYSA-N

Compound name

5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxypentanoic 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]+	484.20915	221.6
[M+Na]+	506.19109	229.4
[M-H]-	482.19459	224.4
[M+NH4]+	501.23569	223.7
[M+K]+	522.16503	226.6
[M+H-H2O]+	466.19913	208.1
[M+HCOO]-	528.20007	232.9
[M+CH3COO]-	542.21572	226.6
[M+Na-2H]-	504.17654	226.5
[M]+	483.20132	220.8
[M]-	483.20242	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.20915

221.6

[M+Na]+

506.19109

229.4

[M-H]-

482.19459

224.4

[M+NH4]+

501.23569

223.7

[M+K]+

522.16503

226.6

[M+H-H2O]+

466.19913

208.1

[M+HCOO]-

528.20007

232.9

[M+CH3COO]-

542.21572

226.6

[M+Na-2H]-

504.17654

226.5

[M]+

483.20132

220.8

[M]-

483.20242

220.8

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

5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxypentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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