CID 16727468

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-n-[(1s)-1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]butyl]-3-azabicyclo[2.2.1]heptane-2-carboxamide

Structural Information

Molecular Formula
C40H55N7O6
SMILES
CCC[C@@H](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)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C40H55N7O6/c1-6-13-29(33(48)38(52)43-24(2)25-14-9-7-10-15-25)44-37(51)32-27-18-19-28(22-27)47(32)39(53)34(40(3,4)5)46-36(50)31(26-16-11-8-12-17-26)45-35(49)30-23-41-20-21-42-30/h7,9-10,14-15,20-21,23-24,26-29,31-32,34H,6,8,11-13,16-19,22H2,1-5H3,(H,43,52)(H,44,51)(H,45,49)(H,46,50)/t24-,27-,28+,29-,31-,32-,34+/m0/s1
InChIKey
PZQFRHIGDQPWNC-AXCSLJFHSA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

729.4214 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.42868 255.7
[M+Na]+ 752.41062 258.4
[M-H]- 728.41412 256.1
[M+NH4]+ 747.45522 258.1
[M+K]+ 768.38456 254.6
[M+H-H2O]+ 712.41866 246.7
[M+HCOO]- 774.41960 259.0
[M+CH3COO]- 788.43525 293.6
[M+Na-2H]- 750.39607 273.2
[M]+ 729.42085 289.7
[M]- 729.42195 289.7
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.