CID 474961

{4-[3-(n-methoxalyl-l-prolyl-d-phenylalaninamido)propyl]phenoxy}acetyl-l-asparagyl-[(2s,3s)-3-amino-2-hydroxy-4-phenylbutyryl]-n-tert-butyl-l-proline amide

Structural Information

Molecular Formula
C51H66N8O12
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC=C(C=C3)CCCNC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H]5CCCN5C(=O)C(=O)OC)O
InChI
InChI=1S/C51H66N8O12/c1-51(2,3)57-47(66)40-20-13-26-58(40)48(67)43(62)36(28-33-14-7-5-8-15-33)55-45(64)38(30-41(52)60)54-42(61)31-71-35-23-21-32(22-24-35)18-11-25-53-44(63)37(29-34-16-9-6-10-17-34)56-46(65)39-19-12-27-59(39)49(68)50(69)70-4/h5-10,14-17,21-24,36-40,43,62H,11-13,18-20,25-31H2,1-4H3,(H2,52,60)(H,53,63)(H,54,61)(H,55,64)(H,56,65)(H,57,66)/t36-,37+,38-,39-,40-,43-/m0/s1
InChIKey
OBJWZOLYRQACLE-VDJRIIMPSA-N
Compound name
methyl 2-[(2S)-2-[[(2R)-1-[3-[4-[2-[[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]phenyl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

982.48004 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.48732 296.4
[M+Na]+ 1005.4693 297.1
[M-H]- 981.47276 302.0
[M+NH4]+ 1000.5139 299.4
[M+K]+ 1021.4432 294.0
[M+H-H2O]+ 965.47730 269.7
[M+HCOO]- 1027.4782 299.1
[M+CH3COO]- 1041.4939 301.1
[M+Na-2H]- 1003.4547 323.3
[M]+ 982.47949 334.6
[M]- 982.48059 334.6
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.