CID 482950

165315-20-8

Structural Information

Molecular Formula
C37H47N5O6S2
SMILES
CC(C)C1=NC(=CS1)CCOC(=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/C37H47N5O6S2/c1-24(2)33(42-37(46)47-16-15-28-22-49-35(40-28)25(3)4)34(44)39-29(17-26-11-7-5-8-12-26)19-32(43)31(18-27-13-9-6-10-14-27)41-36(45)48-21-30-20-38-23-50-30/h5-14,20,22-25,29,31-33,43H,15-19,21H2,1-4H3,(H,39,44)(H,41,45)(H,42,46)/t29-,31-,32-,33-/m0/s1
InChIKey
XKWQGXFQDDMTNZ-BBXFGWPUSA-N
Compound name
2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl 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

37
Patents

721.29675 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.30403 263.4
[M+Na]+ 744.28597 257.1
[M-H]- 720.28947 270.4
[M+NH4]+ 739.33057 259.6
[M+K]+ 760.25991 255.5
[M+H-H2O]+ 704.29401 254.2
[M+HCOO]- 766.29495 267.7
[M+CH3COO]- 780.31060 278.4
[M+Na-2H]- 742.27142 256.3
[M]+ 721.29620 269.9
[M]- 721.29730 269.9
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.