CID 471501

P70v90dfsk

Structural Information

Molecular Formula
C40H56N6O7S
SMILES
CC(C)C1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C40H56N6O7S/c1-25(2)35(43-39(50)51-22-29-23-54-38(41-29)26(3)4)37(49)42-30(17-27-11-9-8-10-12-27)32(47)21-46-16-15-45(20-31(46)36(48)44-40(5,6)7)19-28-13-14-33-34(18-28)53-24-52-33/h8-14,18,23,25-26,30-32,35,47H,15-17,19-22,24H2,1-7H3,(H,42,49)(H,43,50)(H,44,48)/t30-,31-,32+,35-/m0/s1
InChIKey
LZAICYPRHBGZTR-XREYCITQSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.3931 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.40038 267.2
[M+Na]+ 787.38232 272.6
[M-H]- 763.38582 268.1
[M+NH4]+ 782.42692 270.9
[M+K]+ 803.35626 268.3
[M+H-H2O]+ 747.39036 249.3
[M+HCOO]- 809.39130 271.6
[M+CH3COO]- 823.40695 294.2
[M+Na-2H]- 785.36777 284.5
[M]+ 764.39255 303.5
[M]- 764.39365 303.5
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

No patent data available for this compound.