CID 129072557

Htl22562

Structural Information

Molecular Formula
C40H49N11O5
SMILES
CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N[C@@H](CC3CCNCC3)C(=O)N4CCN(CC4)C5=CC=NC=C5)NC(=O)N6CCC7(CC6)C8=C(NC(=O)O7)N=CC=C8
InChI
InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1
InChIKey
LIPVCPUZWNTQHV-SAIUNTKASA-N
Compound name
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

763.3918 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.39908 225.6
[M+Na]+ 786.38102 228.0
[M-H]- 762.38452 212.8
[M+NH4]+ 781.42562 223.8
[M+K]+ 802.35496 217.3
[M+H-H2O]+ 746.38906 203.6
[M+HCOO]- 808.39000 225.6
[M+CH3COO]- 822.40565 229.5
[M+Na-2H]- 784.36647 228.2
[M]+ 763.39125 247.1
[M]- 763.39235 247.1
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