CID 475590

162739-39-1

Structural Information

Molecular Formula
C34H45N7O6S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NN(CC2=COC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C34H45N7O6S2/c1-22(2)30(38-33(44)40(5)16-26-20-48-32(36-26)23(3)4)31(43)39-41(15-25-11-12-46-18-25)17-29(42)28(13-24-9-7-6-8-10-24)37-34(45)47-19-27-14-35-21-49-27/h6-12,14,18,20-23,28-30,42H,13,15-17,19H2,1-5H3,(H,37,45)(H,38,44)(H,39,43)/t28-,29-,30-/m0/s1
InChIKey
DUXVXGNXLHNHNH-DTXPUJKBSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[furan-3-ylmethyl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

711.2873 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.29458 264.1
[M+Na]+ 734.27652 258.1
[M-H]- 710.28002 275.9
[M+NH4]+ 729.32112 262.3
[M+K]+ 750.25046 261.2
[M+H-H2O]+ 694.28456 255.8
[M+HCOO]- 756.28550 273.3
[M+CH3COO]- 770.30115 284.8
[M+Na-2H]- 732.26197 258.3
[M]+ 711.28675 272.8
[M]- 711.28785 272.8
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

patents stripe