CID 482969

165314-95-4

Structural Information

Molecular Formula
C36H45N5O6S2
SMILES
CC(C)C1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C36H45N5O6S2/c1-23(2)32(41-36(45)46-19-28-21-48-34(39-28)24(3)4)33(43)38-27(15-25-11-7-5-8-12-25)17-31(42)30(16-26-13-9-6-10-14-26)40-35(44)47-20-29-18-37-22-49-29/h5-14,18,21-24,27,30-32,42H,15-17,19-20H2,1-4H3,(H,38,43)(H,40,44)(H,41,45)/t27-,30-,31-,32-/m0/s1
InChIKey
LWEDRXANGGMBEW-QJANCWQKSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

707.2811 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.28838 259.9
[M+Na]+ 730.27032 254.1
[M-H]- 706.27382 267.1
[M+NH4]+ 725.31492 256.7
[M+K]+ 746.24426 252.6
[M+H-H2O]+ 690.27836 250.9
[M+HCOO]- 752.27930 264.6
[M+CH3COO]- 766.29495 275.9
[M+Na-2H]- 728.25577 253.2
[M]+ 707.28055 266.2
[M]- 707.28165 266.2
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