PubChemLite - Xl-888 (C29H37N5O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)NC1=C(C=C(C(=C1)C(=O)NC2C[C@H]3CC[C@@H](C2)N3C4=NC=C(C=C4)C(=O)C5CC5)C)C(=O)N

InChI

InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21-,22+/m1/s1

InChIKey

LHGWWAFKVCIILM-AMZGXZFVSA-N

Compound name

2-[[(2R)-butan-2-yl]amino]-4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide

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]+	504.29692	216.3
[M+Na]+	526.27886	218.7
[M-H]-	502.28236	224.2
[M+NH4]+	521.32346	217.5
[M+K]+	542.25280	212.1
[M+H-H2O]+	486.28690	207.7
[M+HCOO]-	548.28784	228.9
[M+CH3COO]-	562.30349	255.7
[M+Na-2H]-	524.26431	210.7
[M]+	503.28909	215.5
[M]-	503.29019	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.29692

216.3

[M+Na]+

526.27886

218.7

[M-H]-

502.28236

224.2

[M+NH4]+

521.32346

217.5

[M+K]+

542.25280

212.1

[M+H-H2O]+

486.28690

207.7

[M+HCOO]-

548.28784

228.9

[M+CH3COO]-

562.30349

255.7

[M+Na-2H]-

524.26431

210.7

[M]+

503.28909

215.5

[M]-

503.29019

215.5

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

Xl-888

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe