CID 462232

169305-68-4

Structural Information

Molecular Formula
C47H61N5O9
SMILES
CC(C)(C)[C@@H](C(=O)NCC1=C(C=C(C=C1)OC)O)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC
InChI
InChI=1S/C47H61N5O9/c1-46(2,3)40(43(56)49-28-33-21-24-35(60-8)26-37(33)53)51-42(55)38(48-27-31-19-22-34(59-7)23-20-31)39(54)36(25-30-15-11-9-12-16-30)50-44(57)41(47(4,5)6)52-45(58)61-29-32-17-13-10-14-18-32/h9-24,26,36,38-41,48,53-54H,25,27-29H2,1-8H3,(H,49,56)(H,50,57)(H,51,55)(H,52,58)/t36-,38+,39+,40+,41+/m0/s1
InChIKey
PGMMKCARJZOKQO-CKUGIDDRSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.4469 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.45418 277.8
[M+Na]+ 862.43612 284.2
[M-H]- 838.43962 283.7
[M+NH4]+ 857.48072 282.8
[M+K]+ 878.41006 272.8
[M+H-H2O]+ 822.44416 254.4
[M+HCOO]- 884.44510 283.3
[M+CH3COO]- 898.46075 313.0
[M+Na-2H]- 860.42157 312.1
[M]+ 839.44635 320.4
[M]- 839.44745 320.4
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.