CID 491698

Schembl6651164

Structural Information

Molecular Formula
C32H43N7O5
SMILES
CC(C)N(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)NC(=O)NC(C)(C)C
InChI
InChI=1S/C32H43N7O5/c1-20(2)39(38-31(44)37-32(3,4)5)19-27(40)25(17-21-11-7-6-8-12-21)35-30(43)26(18-28(33)41)36-29(42)24-16-15-22-13-9-10-14-23(22)34-24/h6-16,20,25-27,40H,17-19H2,1-5H3,(H2,33,41)(H,35,43)(H,36,42)(H2,37,38,44)/t25-,26-,27-/m0/s1
InChIKey
LJGHCGRVSVFPEM-QKDODKLFSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(tert-butylcarbamoylamino)-propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

605.3326 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.33988 240.7
[M+Na]+ 628.32182 234.3
[M-H]- 604.32532 243.9
[M+NH4]+ 623.36642 239.1
[M+K]+ 644.29576 236.6
[M+H-H2O]+ 588.32986 230.1
[M+HCOO]- 650.33080 254.2
[M+CH3COO]- 664.34645 279.8
[M+Na-2H]- 626.30727 238.4
[M]+ 605.33205 238.6
[M]- 605.33315 238.6
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