CID 501791

Schembl7410927

Structural Information

Molecular Formula
C31H41N5O8
SMILES
CC(C)(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H41N5O8/c1-31(2,19-37)35-28(41)24-14-9-15-36(24)29(42)26(39)22(16-20-10-5-3-6-11-20)33-27(40)23(17-25(32)38)34-30(43)44-18-21-12-7-4-8-13-21/h3-8,10-13,22-24,26,37,39H,9,14-19H2,1-2H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t22-,23-,24-,26-/m0/s1
InChIKey
HDNLQNNGUBCWHY-IGRGDXOOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

611.29553 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.30281 236.4
[M+Na]+ 634.28475 228.5
[M-H]- 610.28825 239.4
[M+NH4]+ 629.32935 233.8
[M+K]+ 650.25869 230.4
[M+H-H2O]+ 594.29279 226.5
[M+HCOO]- 656.29373 246.6
[M+CH3COO]- 670.30938 266.7
[M+Na-2H]- 632.27020 229.8
[M]+ 611.29498 232.4
[M]- 611.29608 232.4
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