PubChemLite - 2411407-25-3 (C18H21F2N5O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H](CN1C(=O)C=C)NC2=NC=NC3=C2C(=CN3)[C@H]4CC4(F)F

InChI

InChI=1S/C18H21F2N5O/c1-3-14(26)25-8-11(5-4-10(25)2)24-17-15-12(13-6-18(13,19)20)7-21-16(15)22-9-23-17/h3,7,9-11,13H,1,4-6,8H2,2H3,(H2,21,22,23,24)/t10-,11+,13+/m0/s1

InChIKey

KULMFWJHZABAFA-DMDPSCGWSA-N

Compound name

1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

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]+	362.17870	189.9
[M+Na]+	384.16064	200.3
[M-H]-	360.16414	192.1
[M+NH4]+	379.20524	196.5
[M+K]+	400.13458	191.4
[M+H-H2O]+	344.16868	179.1
[M+HCOO]-	406.16962	202.6
[M+CH3COO]-	420.18527	197.4
[M+Na-2H]-	382.14609	189.0
[M]+	361.17087	187.5
[M]-	361.17197	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.17870

189.9

[M+Na]+

384.16064

200.3

[M-H]-

360.16414

192.1

[M+NH4]+

379.20524

196.5

[M+K]+

400.13458

191.4

[M+H-H2O]+

344.16868

179.1

[M+HCOO]-

406.16962

202.6

[M+CH3COO]-

420.18527

197.4

[M+Na-2H]-

382.14609

189.0

[M]+

361.17087

187.5

[M]-

361.17197

187.5

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

2411407-25-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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