CID 16727497

{(s)-2-[((s)-1-cyclohexyl-1-{(s)-2-methyl-1-[1-(3-{1-[1-((s)-1-phenyl-ethylcarbamoyl)-methanoyl]-butylcarbamoyl}-2-aza-bicyclo[2.2.1]hept-2-yl)-methanoyl]-propylcarbamoyl}-methyl)-carbamoyl]-2-methoxycarbonylamino-ethyl}-carbamic acid methyl ester

Structural Information

Molecular Formula
C41H61N7O10
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CNC(=O)OC)NC(=O)OC
InChI
InChI=1S/C41H61N7O10/c1-7-14-29(34(49)38(53)43-24(4)25-15-10-8-11-16-25)44-37(52)33-27-19-20-28(21-27)48(33)39(54)31(23(2)3)46-36(51)32(26-17-12-9-13-18-26)47-35(50)30(45-41(56)58-6)22-42-40(55)57-5/h8,10-11,15-16,23-24,26-33H,7,9,12-14,17-22H2,1-6H3,(H,42,55)(H,43,53)(H,44,52)(H,45,56)(H,46,51)(H,47,50)/t24-,27-,28+,29?,30-,31-,32-,33-/m0/s1
InChIKey
PFJNYEIEUNRHDJ-YBRZMITHSA-N
Compound name
methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1R,3S,4S)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

811.448 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.45528 275.6
[M+Na]+ 834.43722 273.5
[M-H]- 810.44072 280.0
[M+NH4]+ 829.48182 278.0
[M+K]+ 850.41116 275.0
[M+H-H2O]+ 794.44526 252.7
[M+HCOO]- 856.44620 278.3
[M+CH3COO]- 870.46185 313.3
[M+Na-2H]- 832.42267 303.9
[M]+ 811.44745 311.7
[M]- 811.44855 311.7
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

patents stripe