CID 466616

Bdbm1246

Structural Information

Molecular Formula
C35H52N4O7
SMILES
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)O)NC(=O)OCC2=CC=CC=C2)O)C(C)(C)C
InChI
InChI=1S/C35H52N4O7/c1-7-26(8-2)37-30(42)20-27(35(4,5)6)32(43)36-21-29(41)28(19-24-15-11-9-12-16-24)38-33(44)31(23(3)40)39-34(45)46-22-25-17-13-10-14-18-25/h9-18,23,26-29,31,40-41H,7-8,19-22H2,1-6H3,(H,36,43)(H,37,42)(H,38,44)(H,39,45)/t23?,27-,28-,29+,31-/m0/s1
InChIKey
MLTNWSFWNACYOG-MBOQVDOJSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3836 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.39088 256.4
[M+Na]+ 663.37282 244.7
[M-H]- 639.37632 240.9
[M+NH4]+ 658.41742 239.7
[M+K]+ 679.34676 249.5
[M+H-H2O]+ 623.38086 246.3
[M+HCOO]- 685.38180 219.4
[M+CH3COO]- 699.39745 276.3
[M+Na-2H]- 661.35827 246.7
[M]+ 640.38305 220.9
[M]- 640.38415 220.9
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.