CID 467951

198903-91-2

Structural Information

Molecular Formula
C36H50N6O7S
SMILES
CCOC(=O)N[C@@H](C(C)C)C(=O)NN(CC1=CC=C(C=C1)C2=CN=CS2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
InChI
InChI=1S/C36H50N6O7S/c1-8-49-35(47)39-30(23(2)3)32(44)41-42(20-25-14-16-26(17-15-25)29-19-37-22-50-29)21-28(43)27(18-24-12-10-9-11-13-24)38-33(45)31(36(4,5)6)40-34(46)48-7/h9-17,19,22-23,27-28,30-31,43H,8,18,20-21H2,1-7H3,(H,38,45)(H,39,47)(H,40,46)(H,41,44)/t27-,28-,30-,31+/m0/s1
InChIKey
ZSNULXPDQVLDNK-UOPKXQBNSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-4-[[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

710.3462 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.35348 265.3
[M+Na]+ 733.33542 256.0
[M-H]- 709.33892 270.7
[M+NH4]+ 728.38002 260.8
[M+K]+ 749.30936 259.0
[M+H-H2O]+ 693.34346 254.7
[M+HCOO]- 755.34440 273.7
[M+CH3COO]- 769.36005 289.6
[M+Na-2H]- 731.32087 287.7
[M]+ 710.34565 269.7
[M]- 710.34675 269.7
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

patents stripe