CID 482951

165315-21-9

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@H](C[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(39-28)25(3)4)34(44)41-31(18-27-13-9-6-10-14-27)32(43)19-29(17-26-11-7-5-8-12-26)40-36(45)48-21-30-20-38-23-50-30/h5-14,20,22-25,29,31-33,43H,15-19,21H2,1-4H3,(H,40,45)(H,41,44)(H,42,46)/t29-,31-,32-,33-/m0/s1
InChIKey
QMADZRJIMKMMAK-BBXFGWPUSA-N
Compound name
2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl N-[(2S)-1-[[(2S,3S,5S)-3-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

38
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

literature stripe

Patent stripe

patents stripe