CID 127021097

Chembl3833385

Structural Information

Molecular Formula
C49H56N10O7S
SMILES
CC(C)[C@@H](C(=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)[C@H](C(C)C)NC(=O)OC)C9=CN=C(S9)C1CC1)NC(=O)OC
InChI
InChI=1S/C49H56N10O7S/c1-25(2)40(55-48(62)64-5)45(60)57-17-7-9-35(57)42-50-22-32(53-42)28-14-16-34-30(19-28)20-37-31-15-13-29(21-38(31)66-47(59(34)37)39-24-52-44(67-39)27-11-12-27)33-23-51-43(54-33)36-10-8-18-58(36)46(61)41(26(3)4)56-49(63)65-6/h13-16,19-27,35-36,40-41,47H,7-12,17-18H2,1-6H3,(H,50,53)(H,51,54)(H,55,62)(H,56,63)/t35-,36-,40-,41-,47-/m0/s1
InChIKey
LTSZWQVAHDFPNW-PRMCSTHUSA-N
Compound name
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

928.4054 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.41268 236.9
[M+Na]+ 951.39462 249.2
[M-H]- 927.39812 237.8
[M+NH4]+ 946.43922 242.4
[M+K]+ 967.36856 248.4
[M+H-H2O]+ 911.40266 217.5
[M+HCOO]- 973.40360 243.3
[M+CH3COO]- 987.41925 246.3
[M+Na-2H]- 949.38007 234.9
[M]+ 928.40485 273.5
[M]- 928.40595 273.5
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.