CID 169501789

Ibrutinib metabolite pci-48303 (m26)

Structural Information

Molecular Formula
C33H37N9O8S
SMILES
C1C[C@H](CN(C1)C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C33H37N9O8S/c34-23(32(47)48)12-13-25(43)39-24(31(46)36-15-26(44)45)17-51-33(49)41-14-4-5-20(16-41)42-30-27(29(35)37-18-38-30)28(40-42)19-8-10-22(11-9-19)50-21-6-2-1-3-7-21/h1-3,6-11,18,20,23-24H,4-5,12-17,34H2,(H,36,46)(H,39,43)(H,44,45)(H,47,48)(H2,35,37,38)/t20-,23?,24?/m1/s1
InChIKey
ASUMRVHMQDYPRM-QUVATAORSA-N
Compound name
2-amino-5-[[3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

719.2486 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.25588 247.7
[M+Na]+ 742.23782 252.9
[M-H]- 718.24132 243.4
[M+NH4]+ 737.28242 249.6
[M+K]+ 758.21176 243.7
[M+H-H2O]+ 702.24586 225.7
[M+HCOO]- 764.24680 250.7
[M+CH3COO]- 778.26245 254.0
[M+Na-2H]- 740.22327 261.1
[M]+ 719.24805 283.0
[M]- 719.24915 283.0
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.