CID 466606

Chembl67968

Structural Information

Molecular Formula
C31H44N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC(=O)CCC(=O)NC(C)(C)C)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H44N4O6/c1-21(2)28(34-30(40)41-20-23-14-10-7-11-15-23)29(39)33-24(18-22-12-8-6-9-13-22)25(36)19-32-26(37)16-17-27(38)35-31(3,4)5/h6-15,21,24-25,28,36H,16-20H2,1-5H3,(H,32,37)(H,33,39)(H,34,40)(H,35,38)/t24-,25+,28-/m0/s1
InChIKey
XIVGMNMHSPSAPS-OARDWFSCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[[4-(tert-butylamino)-4-oxobutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.3261 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.33338 239.9
[M+Na]+ 591.31532 233.7
[M-H]- 567.31882 242.2
[M+NH4]+ 586.35992 240.3
[M+K]+ 607.28926 234.3
[M+H-H2O]+ 551.32336 229.5
[M+HCOO]- 613.32430 253.6
[M+CH3COO]- 627.33995 263.4
[M+Na-2H]- 589.30077 233.9
[M]+ 568.32555 239.9
[M]- 568.32665 239.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.