CID 169502202

Ibrutinib mercapturic acid

Structural Information

Molecular Formula
C30H33N7O5S
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

603.2264 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.23368 233.3
[M+Na]+ 626.21562 234.7
[M-H]- 602.21912 238.3
[M+NH4]+ 621.26022 229.5
[M+K]+ 642.18956 228.8
[M+H-H2O]+ 586.22366 221.7
[M+HCOO]- 648.22460 238.6
[M+CH3COO]- 662.24025 235.7
[M+Na-2H]- 624.20107 230.5
[M]+ 603.22585 234.5
[M]- 603.22695 234.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.