PubChemLite - Bvb808 (C29H33F2N7O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](N1)C)C2=CC=C(C=C2)NC3=NC=C4C=CN(C4=N3)C5=CC(=C(C(=C5)F)CN6CCOCC6)F

InChI

InChI=1S/C29H33F2N7O/c1-19-16-37(17-20(2)33-19)23-5-3-22(4-6-23)34-29-32-15-21-7-8-38(28(21)35-29)24-13-26(30)25(27(31)14-24)18-36-9-11-39-12-10-36/h3-8,13-15,19-20,33H,9-12,16-18H2,1-2H3,(H,32,34,35)/t19-,20+

InChIKey

VIIPVCPPCBLRRL-BGYRXZFFSA-N

Compound name

7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-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]+	534.27878	235.7
[M+Na]+	556.26072	241.5
[M-H]-	532.26422	240.5
[M+NH4]+	551.30532	232.4
[M+K]+	572.23466	230.7
[M+H-H2O]+	516.26876	217.8
[M+HCOO]-	578.26970	239.7
[M+CH3COO]-	592.28535	238.1
[M+Na-2H]-	554.24617	230.1
[M]+	533.27095	228.2
[M]-	533.27205	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.27878

235.7

[M+Na]+

556.26072

241.5

[M-H]-

532.26422

240.5

[M+NH4]+

551.30532

232.4

[M+K]+

572.23466

230.7

[M+H-H2O]+

516.26876

217.8

[M+HCOO]-

578.26970

239.7

[M+CH3COO]-

592.28535

238.1

[M+Na-2H]-

554.24617

230.1

[M]+

533.27095

228.2

[M]-

533.27205

228.2

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

Bvb808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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