CID 482929

165314-97-6

Structural Information

Molecular Formula
C34H41N5O6S2
SMILES
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)C(C)C
InChI
InChI=1S/C34H41N5O6S2/c1-22(2)32-38-27(20-46-32)18-44-33(42)36-23(3)31(41)37-26(14-24-10-6-4-7-11-24)16-30(40)29(15-25-12-8-5-9-13-25)39-34(43)45-19-28-17-35-21-47-28/h4-13,17,20-23,26,29-30,40H,14-16,18-19H2,1-3H3,(H,36,42)(H,37,41)(H,39,43)/t23-,26-,29-,30-/m0/s1
InChIKey
NUBZZRKMTMEDBQ-LCKUPXPRSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[(2S)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]propanoyl]amino]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

679.2498 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.25708 253.1
[M+Na]+ 702.23902 248.6
[M-H]- 678.24252 260.6
[M+NH4]+ 697.28362 251.0
[M+K]+ 718.21296 246.5
[M+H-H2O]+ 662.24706 243.9
[M+HCOO]- 724.24800 259.3
[M+CH3COO]- 738.26365 270.0
[M+Na-2H]- 700.22447 247.6
[M]+ 679.24925 259.1
[M]- 679.25035 259.1
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