PubChemLite - 1818234-19-3 (C30H44N6O)

Structural Information

Molecular Formula

SMILES

CCC[C@H](C)NC1=NC=C2C(=CN(C2=N1)C3CCC(CC3)O)C4=CC=C(C=C4)CN5CCCN(CC5)C

InChI

InChI=1S/C30H44N6O/c1-4-6-22(2)32-30-31-19-27-28(21-36(29(27)33-30)25-11-13-26(37)14-12-25)24-9-7-23(8-10-24)20-35-16-5-15-34(3)17-18-35/h7-10,19,21-22,25-26,37H,4-6,11-18,20H2,1-3H3,(H,31,32,33)/t22-,25?,26?/m0/s1

InChIKey

HYUGTGGDEAGXJP-OIEGUCRUSA-N

Compound name

4-[5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

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]+	505.36495	231.1
[M+Na]+	527.34689	232.9
[M-H]-	503.35039	236.6
[M+NH4]+	522.39149	232.1
[M+K]+	543.32083	228.5
[M+H-H2O]+	487.35493	215.5
[M+HCOO]-	549.35587	237.8
[M+CH3COO]-	563.37152	233.8
[M+Na-2H]-	525.33234	225.0
[M]+	504.35712	223.3
[M]-	504.35822	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.36495

231.1

[M+Na]+

527.34689

232.9

[M-H]-

503.35039

236.6

[M+NH4]+

522.39149

232.1

[M+K]+

543.32083

228.5

[M+H-H2O]+

487.35493

215.5

[M+HCOO]-

549.35587

237.8

[M+CH3COO]-

563.37152

233.8

[M+Na-2H]-

525.33234

225.0

[M]+

504.35712

223.3

[M]-

504.35822

223.3

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

1818234-19-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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