CID 25233001

Pmid27998201-compound-13

Structural Information

Molecular Formula
C40H54N8O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC2CCC2)C(=O)C(=O)NC3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)N6C=CC=N6)NC(=O)NC(C)(C)C
InChI
InChI=1S/C40H54N8O7/c1-39(2,3)34(45-38(53)46-40(4,5)6)37(52)47-22-26(55-31-21-32(48-17-9-16-41-48)43-28-19-25(54-7)14-15-27(28)31)20-30(47)35(50)44-29(18-23-10-8-11-23)33(49)36(51)42-24-12-13-24/h9,14-17,19,21,23-24,26,29-30,34H,8,10-13,18,20,22H2,1-7H3,(H,42,51)(H,44,50)(H2,45,46,53)/t26-,29+,30+,34-/m1/s1
InChIKey
YOTPWZLVXAMQNL-GUXYKIAJSA-N
Compound name
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

758.41156 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.41884 251.0
[M+Na]+ 781.40078 258.5
[M-H]- 757.40428 250.3
[M+NH4]+ 776.44538 253.8
[M+K]+ 797.37472 249.7
[M+H-H2O]+ 741.40882 226.7
[M+HCOO]- 803.40976 254.9
[M+CH3COO]- 817.42541 295.3
[M+Na-2H]- 779.38623 264.6
[M]+ 758.41101 278.3
[M]- 758.41211 278.3
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

patents stripe