CID 503201

Schembl7388388

Structural Information

Molecular Formula
C39H54N6O5S
SMILES
CC1=CC(=NC(=N1)S[C@@H]2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)O)C
InChI
InChI=1S/C39H54N6O5S/c1-25(2)34(43-38(49)50-24-29-16-12-9-13-17-29)36(48)42-31(21-28-14-10-8-11-15-28)33(46)23-45-19-18-30(22-32(45)35(47)44-39(5,6)7)51-37-40-26(3)20-27(4)41-37/h8-17,20,25,30-34,46H,18-19,21-24H2,1-7H3,(H,42,48)(H,43,49)(H,44,47)/t30-,31+,32+,33-,34+/m1/s1
InChIKey
BHQBRSABFNDIGR-YODGASFJSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-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

0
References

4
Patents

718.38763 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.39491 263.3
[M+Na]+ 741.37685 256.2
[M-H]- 717.38035 267.1
[M+NH4]+ 736.42145 254.2
[M+K]+ 757.35079 253.5
[M+H-H2O]+ 701.38489 251.1
[M+HCOO]- 763.38583 263.5
[M+CH3COO]- 777.40148 287.8
[M+Na-2H]- 739.36230 257.3
[M]+ 718.38708 262.9
[M]- 718.38818 262.9
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

patents stripe