CID 482965

165315-35-5

Structural Information

Molecular Formula
C41H55N7O7S2
SMILES
CC(C)C1=NC(=CS1)CN(C(=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)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H55N7O7S2/c1-26(2)35(46-38(51)48(47-40(53)55-41(5,6)7)22-31-24-56-37(44-31)27(3)4)36(50)43-30(18-28-14-10-8-11-15-28)20-34(49)33(19-29-16-12-9-13-17-29)45-39(52)54-23-32-21-42-25-57-32/h8-17,21,24-27,30,33-35,49H,18-20,22-23H2,1-7H3,(H,43,50)(H,45,52)(H,46,51)(H,47,53)/t30-,33-,34-,35-/m0/s1
InChIKey
NZUSTOPOZPROGL-RONNFESSSA-N
Compound name
tert-butyl 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]carbamoyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

821.3604 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.36768 272.2
[M+Na]+ 844.34962 281.9
[M-H]- 820.35312 279.0
[M+NH4]+ 839.39422 279.1
[M+K]+ 860.32356 274.1
[M+H-H2O]+ 804.35766 250.9
[M+HCOO]- 866.35860 279.4
[M+CH3COO]- 880.37425 300.9
[M+Na-2H]- 842.33507 295.6
[M]+ 821.35985 326.4
[M]- 821.36095 326.4
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