CID 16727738

Chembl388271

Structural Information

Molecular Formula
C45H49N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4)C(=O)NC5(CC5)C(=O)NS(=O)(=O)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H49N5O9S/c1-43(2,3)38(48-42(54)59-44(4,5)6)40(52)47-37(39(51)49-45(24-25-45)41(53)50-60(55,56)32-16-12-9-13-17-32)29-18-20-30(21-19-29)58-36-27-34(28-14-10-8-11-15-28)46-35-26-31(57-7)22-23-33(35)36/h8-23,26-27,37-38H,24-25H2,1-7H3,(H,47,52)(H,48,54)(H,49,51)(H,50,53)/t37-,38+/m0/s1
InChIKey
TWNMQYQXWXGXCA-QPPIDDCLSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1S)-2-[[1-(benzenesulfonylcarbamoyl)cyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.3251 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.33238 250.4
[M+Na]+ 858.31432 263.0
[M-H]- 834.31782 255.6
[M+NH4]+ 853.35892 256.7
[M+K]+ 874.28826 245.8
[M+H-H2O]+ 818.32236 227.7
[M+HCOO]- 880.32330 258.0
[M+CH3COO]- 894.33895 303.2
[M+Na-2H]- 856.29977 278.5
[M]+ 835.32455 291.7
[M]- 835.32565 291.7
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

No patent data available for this compound.