CID 119081439

1369595-05-0

Structural Information

Molecular Formula
C45H49N7O5
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)OC(C)(C)C)C9=CC=CC=C9
InChI
InChI=1S/C45H49N7O5/c1-44(2,3)56-42(53)50-20-10-14-35(50)39-46-25-32(48-39)28-17-19-34-30(22-28)23-37-31-18-16-29(24-38(31)55-41(52(34)37)27-12-8-7-9-13-27)33-26-47-40(49-33)36-15-11-21-51(36)43(54)57-45(4,5)6/h7-9,12-13,16-19,22-26,35-36,41H,10-11,14-15,20-21H2,1-6H3,(H,46,48)(H,47,49)/t35-,36-,41-/m0/s1
InChIKey
HJSALWSCTPLBNS-XRBIJUOGSA-N
Compound name
tert-butyl (2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

767.3795 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.38678 261.4
[M+Na]+ 790.36872 272.3
[M+NH4]+ 785.41332 263.6
[M+K]+ 806.34266 266.2
[M-H]- 766.37222 268.7
[M+Na-2H]- 788.35417 256.1
[M]+ 767.37895 264.9
[M]- 767.38005 264.9
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