CID 515788

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-4-[[(2s)-2-[[2-(dimethylamino)thiazol-4-yl]methoxycarbonylamino]-3-methyl-butanoyl]amino]-3-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C37H46N6O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CSC(=N4)N(C)C
InChI
InChI=1S/C37H46N6O6S/c1-25(2)33(42-37(47)49-23-30-24-50-35(39-30)43(3)4)34(45)41-31(19-27-14-9-6-10-15-27)32(44)20-29(18-26-12-7-5-8-13-26)40-36(46)48-22-28-16-11-17-38-21-28/h5-17,21,24-25,29,31-33,44H,18-20,22-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t29-,31-,32-,33-/m0/s1
InChIKey
DTFGAQCQSIZWSV-BBXFGWPUSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.31995 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.32723 258.9
[M+Na]+ 725.30917 251.0
[M-H]- 701.31267 266.4
[M+NH4]+ 720.35377 253.1
[M+K]+ 741.28311 251.1
[M+H-H2O]+ 685.31721 246.7
[M+HCOO]- 747.31815 268.2
[M+CH3COO]- 761.33380 284.1
[M+Na-2H]- 723.29462 253.7
[M]+ 702.31940 262.8
[M]- 702.32050 262.8
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

No patent data available for this compound.