CID 462230

Sdz 283012

Structural Information

Molecular Formula
C46H59N5O9
SMILES
CC(C)[C@@H](C(=O)NCC1=C(C=C(C=C1)OC)OC)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/C46H59N5O9/c1-29(2)39(43(53)48-27-34-20-23-36(58-6)25-38(34)59-7)50-45(55)41(47-26-32-18-21-35(57-5)22-19-32)42(52)37(24-31-14-10-8-11-15-31)49-44(54)40(30(3)4)51-46(56)60-28-33-16-12-9-13-17-33/h8-23,25,29-30,37,39-42,47,52H,24,26-28H2,1-7H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t37-,39-,40-,41+,42+/m0/s1
InChIKey
KIJRERBNEAWDHI-XGXYBHOWSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-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

3
References

0
Patents

825.4313 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.43858 286.7
[M+Na]+ 848.42052 291.7
[M-H]- 824.42402 293.0
[M+NH4]+ 843.46512 291.6
[M+K]+ 864.39446 281.2
[M+H-H2O]+ 808.42856 263.5
[M+HCOO]- 870.42950 291.9
[M+CH3COO]- 884.44515 313.8
[M+Na-2H]- 846.40597 321.4
[M]+ 825.43075 332.9
[M]- 825.43185 332.9
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.