CID 135146787

Incb086550

Structural Information

Molecular Formula
C41H39N7O4
SMILES
CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)NC6=NC=CC7=CC(=CN=C76)CN8CC[C@H](C8)O)C
InChI
InChI=1S/C41H39N7O4/c1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48/h3-9,12,15-17,19,29,31,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51)/t29-,31-/m1/s1
InChIKey
QARLNMDDSQMINK-BVRKHOPBSA-N
Compound name
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1498
Patents

693.30634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.31362 253.7
[M+Na]+ 716.29556 259.8
[M-H]- 692.29906 261.4
[M+NH4]+ 711.34016 248.2
[M+K]+ 732.26950 247.8
[M+H-H2O]+ 676.30360 234.5
[M+HCOO]- 738.30454 257.3
[M+CH3COO]- 752.32019 254.0
[M+Na-2H]- 714.28101 242.2
[M]+ 693.30579 248.1
[M]- 693.30689 248.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe