CID 168152471

Prt3789

Structural Information

Molecular Formula
C47H58N10O6S
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C4=CC(=NO4)O[C@@H](C)CN5CC[C@H](C5)N6CCN7[C@H](C6)CNC8=NN=C(C=C87)C9=CC=CC=C9O)C(C)C)O
InChI
InChI=1S/C47H58N10O6S/c1-27(2)43(47(61)57-25-35(58)18-39(57)46(60)50-29(4)31-10-12-32(13-11-31)44-30(5)49-26-64-44)41-20-42(53-63-41)62-28(3)22-54-15-14-33(23-54)55-16-17-56-34(24-55)21-48-45-38(56)19-37(51-52-45)36-8-6-7-9-40(36)59/h6-13,19-20,26-29,33-35,39,43,58-59H,14-18,21-25H2,1-5H3,(H,48,52)(H,50,60)/t28-,29-,33+,34-,35+,39-,43+/m0/s1
InChIKey
OSRJAZPHBNGCLU-CMMQWICPSA-N
Compound name
(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[(3R)-3-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

890.42615 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.43343 241.6
[M+Na]+ 913.41537 251.0
[M-H]- 889.41887 236.6
[M+NH4]+ 908.45997 244.4
[M+K]+ 929.38931 244.9
[M+H-H2O]+ 873.42341 222.2
[M+HCOO]- 935.42435 245.6
[M+CH3COO]- 949.44000 248.7
[M+Na-2H]- 911.40082 238.5
[M]+ 890.42560 274.1
[M]- 890.42670 274.1
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