CID 491703

Schembl6709690

Structural Information

Molecular Formula
C33H42N6O6
SMILES
CC(C)(C)OC(=O)N1CCCCN1C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C33H42N6O6/c1-33(2,3)45-32(44)39-18-10-9-17-38(39)21-28(40)26(19-22-11-5-4-6-12-22)36-31(43)27(20-29(34)41)37-30(42)25-16-15-23-13-7-8-14-24(23)35-25/h4-8,11-16,26-28,40H,9-10,17-21H2,1-3H3,(H2,34,41)(H,36,43)(H,37,42)/t26-,27-,28-/m0/s1
InChIKey
ZKWHLFWIKJWHKD-KCHLEUMXSA-N
Compound name
tert-butyl 2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]diazinane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

618.3166 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.32388 238.8
[M+Na]+ 641.30582 233.1
[M-H]- 617.30932 240.7
[M+NH4]+ 636.35042 233.5
[M+K]+ 657.27976 232.1
[M+H-H2O]+ 601.31386 226.9
[M+HCOO]- 663.31480 243.8
[M+CH3COO]- 677.33045 269.3
[M+Na-2H]- 639.29127 236.3
[M]+ 618.31605 234.5
[M]- 618.31715 234.5
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