PubChemLite - 5-[11-[(2,4-diaminopteridin-6-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]pent-4-ynoic acid (C26H23N7O2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=CC(=C2)C#CCCC(=O)O)N(C3=CC=CC=C31)CC4=CN=C5C(=N4)C(=NC(=N5)N)N

InChI

InChI=1S/C26H23N7O2/c27-24-23-25(32-26(28)31-24)29-14-19(30-23)15-33-20-7-3-2-6-17(20)10-11-18-13-16(9-12-21(18)33)5-1-4-8-22(34)35/h2-3,6-7,9,12-14H,4,8,10-11,15H2,(H,34,35)(H4,27,28,29,31,32)

InChIKey

SBKJWGSNPNDTPI-UHFFFAOYSA-N

Compound name

5-[11-[(2,4-diaminopteridin-6-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]pent-4-ynoic 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]+	466.19858	217.6
[M+Na]+	488.18052	226.6
[M-H]-	464.18402	215.9
[M+NH4]+	483.22512	218.9
[M+K]+	504.15446	219.3
[M+H-H2O]+	448.18856	198.9
[M+HCOO]-	510.18950	222.3
[M+CH3COO]-	524.20515	220.2
[M+Na-2H]-	486.16597	218.8
[M]+	465.19075	207.8
[M]-	465.19185	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.19858

217.6

[M+Na]+

488.18052

226.6

[M-H]-

464.18402

215.9

[M+NH4]+

483.22512

218.9

[M+K]+

504.15446

219.3

[M+H-H2O]+

448.18856

198.9

[M+HCOO]-

510.18950

222.3

[M+CH3COO]-

524.20515

220.2

[M+Na-2H]-

486.16597

218.8

[M]+

465.19075

207.8

[M]-

465.19185

207.8

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]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]pent-4-ynoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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