CID 500583

(2s,4r)-1-[(2s)-2-[(2-acetamido-2-cyclohexyl-acetyl)amino]-3-methyl-butanoyl]-n-[1-[2-(benzylamino)-2-oxo-acetyl]butyl]-4-phenethyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C41H57N5O6
SMILES
CCCC(C(=O)C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)C(C3CCCCC3)NC(=O)C)CCC4=CC=CC=C4
InChI
InChI=1S/C41H57N5O6/c1-5-15-33(37(48)40(51)42-25-30-18-11-7-12-19-30)44-38(49)34-24-31(23-22-29-16-9-6-10-17-29)26-46(34)41(52)35(27(2)3)45-39(50)36(43-28(4)47)32-20-13-8-14-21-32/h6-7,9-12,16-19,27,31-36H,5,8,13-15,20-26H2,1-4H3,(H,42,51)(H,43,47)(H,44,49)(H,45,50)/t31-,33?,34+,35+,36?/m1/s1
InChIKey
SNCGVCGXHRCYJC-QFMHMUCRSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]-N-[1-(benzylamino)-1,2-dioxohexan-3-yl]-4-(2-phenylethyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.4309 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.43818 267.0
[M+Na]+ 738.42012 254.7
[M-H]- 714.42362 273.3
[M+NH4]+ 733.46472 261.0
[M+K]+ 754.39406 255.2
[M+H-H2O]+ 698.42816 255.7
[M+HCOO]- 760.42910 273.7
[M+CH3COO]- 774.44475 293.1
[M+Na-2H]- 736.40557 252.9
[M]+ 715.43035 260.7
[M]- 715.43145 260.7
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.