CID 466603

Bdbm1232

Structural Information

Molecular Formula
C35H52N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C35H52N4O6/c1-23(2)30(38-33(44)45-22-25-17-13-10-14-18-25)32(43)37-27(19-24-15-11-9-12-16-24)28(40)21-36-31(42)26(34(3,4)5)20-29(41)39-35(6,7)8/h9-18,23,26-28,30,40H,19-22H2,1-8H3,(H,36,42)(H,37,43)(H,38,44)(H,39,41)/t26-,27+,28-,30+/m1/s1
InChIKey
UPWOUZDRKCEYPI-UONLKORASA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]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

624.3887 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.39598 251.8
[M+Na]+ 647.37792 244.2
[M-H]- 623.38142 236.6
[M+NH4]+ 642.42252 235.7
[M+K]+ 663.35186 246.1
[M+H-H2O]+ 607.38596 242.3
[M+HCOO]- 669.38690 219.0
[M+CH3COO]- 683.40255 274.9
[M+Na-2H]- 645.36337 245.0
[M]+ 624.38815 217.7
[M]- 624.38925 217.7
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.