CID 462239

Sdz 283436

Structural Information

Molecular Formula
C42H55N7O7
SMILES
CC(C)[C@@H](C(=O)NCCN1C=CN=C1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC
InChI
InChI=1S/C42H55N7O7/c1-28(2)35(39(51)44-21-23-49-22-20-43-27-49)47-41(53)37(45-25-31-16-18-33(55-5)19-17-31)38(50)34(24-30-12-8-6-9-13-30)46-40(52)36(29(3)4)48-42(54)56-26-32-14-10-7-11-15-32/h6-20,22,27-29,34-38,45,50H,21,23-26H2,1-5H3,(H,44,51)(H,46,52)(H,47,53)(H,48,54)/t34-,35-,36-,37+,38+/m0/s1
InChIKey
MYGBLMSHDDZFGU-LOFFRUMASA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-(2-imidazol-1-ylethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

769.4163 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.42358 270.7
[M+Na]+ 792.40552 275.2
[M-H]- 768.40902 274.0
[M+NH4]+ 787.45012 274.7
[M+K]+ 808.37946 267.5
[M+H-H2O]+ 752.41356 246.4
[M+HCOO]- 814.41450 275.2
[M+CH3COO]- 828.43015 300.9
[M+Na-2H]- 790.39097 296.7
[M]+ 769.41575 315.1
[M]- 769.41685 315.1
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

No patent data available for this compound.