Ibrutinib mercapturic acid (C30H33N7O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CSCCC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N)C(=O)O

InChI

InChI=1S/C30H33N7O5S/c1-19(38)34-24(30(40)41)17-43-15-13-25(39)36-14-5-6-21(16-36)37-29-26(28(31)32-18-33-29)27(35-37)20-9-11-23(12-10-20)42-22-7-3-2-4-8-22/h2-4,7-12,18,21,24H,5-6,13-17H2,1H3,(H,34,38)(H,40,41)(H2,31,32,33)/t21-,24+/m1/s1

InChIKey

WODBEFZYGPUXDB-QPPBQGQZSA-N

Compound name

(2R)-2-acetamido-3-[3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]sulfanylpropanoic acid

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]+	604.233676	233.3
[M+Na]+	626.215618	234.7
[M-H]-	602.219124	238.3
[M+NH4]+	621.260223	229.5
[M+K]+	642.189558	228.8
[M+H-H2O]+	586.223660	221.7
[M+HCOO]-	648.224601	238.6
[M+CH3COO]-	662.240251	235.7
[M+Na-2H]-	624.201066	230.5
[M]+	603.22585142	234.5
[M]-	603.22694858	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.233676

233.3

[M+Na]+

626.215618

234.7

[M-H]-

602.219124

238.3

[M+NH4]+

621.260223

229.5

[M+K]+

642.189558

228.8

[M+H-H2O]+

586.223660

221.7

[M+HCOO]-

648.224601

238.6

[M+CH3COO]-

662.240251

235.7

[M+Na-2H]-

624.201066

230.5

[M]+

603.22585142

234.5

[M]-

603.22694858

234.5

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

Ibrutinib mercapturic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe