CID 482930

165314-99-8

Structural Information

Molecular Formula
C35H44N6O6S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CSC(=N4)N(C)C
InChI
InChI=1S/C35H44N6O6S2/c1-23(2)31(40-35(45)46-19-27-21-48-33(38-27)41(3)4)32(43)37-26(15-24-11-7-5-8-12-24)17-30(42)29(16-25-13-9-6-10-14-25)39-34(44)47-20-28-18-36-22-49-28/h5-14,18,21-23,26,29-31,42H,15-17,19-20H2,1-4H3,(H,37,43)(H,39,44)(H,40,45)/t26-,29-,30-,31-/m0/s1
InChIKey
RBRJJAOGROXFPG-LKZKAFSPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

708.27637 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.28365 258.5
[M+Na]+ 731.26559 252.5
[M-H]- 707.26909 267.0
[M+NH4]+ 726.31019 255.4
[M+K]+ 747.23953 252.1
[M+H-H2O]+ 691.27363 248.8
[M+HCOO]- 753.27457 265.7
[M+CH3COO]- 767.29022 280.1
[M+Na-2H]- 729.25104 253.8
[M]+ 708.27582 265.3
[M]- 708.27692 265.3
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

patents stripe