CID 171990463

(3r)-n-[(2s)-1-[(2s)-2-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-[(2r)-2-[[(3r)-3-methoxyhexanoyl]amino]-3-phenylpropanoyl]-n-methylpyrrolidine-3-carboxamide

Structural Information

Molecular Formula
C44H59N5O8
SMILES
CCC[C@H](CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CC[C@H](C2)C(=O)N(C)[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N4[C@H](C(=CC4=O)OC)CC5=CC=CC=C5)OC
InChI
InChI=1S/C44H59N5O8/c1-7-15-33(56-5)26-38(50)45-34(24-30-16-10-8-11-17-30)42(53)47-23-21-32(28-47)41(52)46(4)40(29(2)3)44(55)48-22-14-20-35(48)43(54)49-36(37(57-6)27-39(49)51)25-31-18-12-9-13-19-31/h8-13,16-19,27,29,32-36,40H,7,14-15,20-26,28H2,1-6H3,(H,45,50)/t32-,33-,34-,35+,36+,40+/m1/s1
InChIKey
XJFWXDVVMOPBHA-WCQFYDRMSA-N
Compound name
(3R)-N-[(2S)-1-[(2S)-2-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-[(2R)-2-[[(3R)-3-methoxyhexanoyl]amino]-3-phenylpropanoyl]-N-methylpyrrolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.43634 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.44362 273.9
[M+Na]+ 808.42556 264.1
[M-H]- 784.42906 285.5
[M+NH4]+ 803.47016 267.8
[M+K]+ 824.39950 266.6
[M+H-H2O]+ 768.43360 264.6
[M+HCOO]- 830.43454 279.9
[M+CH3COO]- 844.45019 299.3
[M+Na-2H]- 806.41101 255.1
[M]+ 785.43579 275.9
[M]- 785.43689 275.9
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.