CID 491699

Schembl6951518

Structural Information

Molecular Formula
C28H40N6O6
SMILES
CC(C)N(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=CC=CC=N2)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H40N6O6/c1-18(2)34(33-27(39)40-28(3,4)5)17-23(35)21(15-19-11-7-6-8-12-19)31-26(38)22(16-24(29)36)32-25(37)20-13-9-10-14-30-20/h6-14,18,21-23,35H,15-17H2,1-5H3,(H2,29,36)(H,31,38)(H,32,37)(H,33,39)/t21-,22-,23-/m0/s1
InChIKey
XMCTYSPLSQWDEW-VABKMULXSA-N
Compound name
tert-butyl N-[[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(pyridine-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

556.3009 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.30818 231.5
[M+Na]+ 579.29012 225.9
[M-H]- 555.29362 234.3
[M+NH4]+ 574.33472 231.2
[M+K]+ 595.26406 228.6
[M+H-H2O]+ 539.29816 220.8
[M+HCOO]- 601.29910 246.1
[M+CH3COO]- 615.31475 266.1
[M+Na-2H]- 577.27557 227.0
[M]+ 556.30035 230.8
[M]- 556.30145 230.8
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