CID 16727503

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-(1h-imidazole-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
C39H55N7O6
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=CN5
InChI
InChI=1S/C39H55N7O6/c1-6-13-28(31(47)36(50)42-23(2)24-14-9-7-10-15-24)43-35(49)30-26-18-19-27(22-26)46(30)38(52)32(39(3,4)5)45-34(48)29(25-16-11-8-12-17-25)44-37(51)33-40-20-21-41-33/h7,9-10,14-15,20-21,23,25-30,32H,6,8,11-13,16-19,22H2,1-5H3,(H,40,41)(H,42,50)(H,43,49)(H,44,51)(H,45,48)/t23-,26-,27+,28-,29-,30-,32+/m0/s1
InChIKey
IESXCMWTYGMDMR-JNAZTJLPSA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(1H-imidazole-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

717.4214 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.42868 252.4
[M+Na]+ 740.41062 255.1
[M-H]- 716.41412 253.4
[M+NH4]+ 735.45522 255.1
[M+K]+ 756.38456 255.9
[M+H-H2O]+ 700.41866 229.1
[M+HCOO]- 762.41960 255.9
[M+CH3COO]- 776.43525 288.4
[M+Na-2H]- 738.39607 266.7
[M]+ 717.42085 284.4
[M]- 717.42195 284.4
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