CID 176167

Enzastaurin

Structural Information

Molecular Formula
C32H29N5O2
SMILES
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7
InChI
InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
InChIKey
AXRCEOKUDYDWLF-UHFFFAOYSA-N
Compound name
3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

264
References

12489
Patents

515.2321 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.23938 226.8
[M+Na]+ 538.22132 243.9
[M+NH4]+ 533.26592 233.2
[M+K]+ 554.19526 240.0
[M-H]- 514.22482 234.8
[M+Na-2H]- 536.20677 235.0
[M]+ 515.23155 231.6
[M]- 515.23265 231.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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