PubChemLite - 497839-62-0 (C27H32N6)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(N3)N=CN=C4N[C@H](C)C5=CC=CC=C5

InChI

InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1

InChIKey

OONFNUWBHFSNBT-HXUWFJFHSA-N

Compound name

6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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]+	441.27614	209.1
[M+Na]+	463.25808	213.4
[M-H]-	439.26158	213.9
[M+NH4]+	458.30268	212.2
[M+K]+	479.23202	203.5
[M+H-H2O]+	423.26612	194.6
[M+HCOO]-	485.26706	220.5
[M+CH3COO]-	499.28271	214.2
[M+Na-2H]-	461.24353	209.4
[M]+	440.26831	204.7
[M]-	440.26941	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.27614

209.1

[M+Na]+

463.25808

213.4

[M-H]-

439.26158

213.9

[M+NH4]+

458.30268

212.2

[M+K]+

479.23202

203.5

[M+H-H2O]+

423.26612

194.6

[M+HCOO]-

485.26706

220.5

[M+CH3COO]-

499.28271

214.2

[M+Na-2H]-

461.24353

209.4

[M]+

440.26831

204.7

[M]-

440.26941

204.7

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

497839-62-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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