CID 16727495

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

Structural Information

Molecular Formula
C36H57N7O10
SMILES
CCCC(C(=O)C(=O)NC1CC1)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/C36H57N7O10/c1-6-10-24(29(44)33(48)38-22-14-15-22)39-32(47)28-21-13-16-23(17-21)43(28)34(49)26(19(2)3)41-31(46)27(20-11-8-7-9-12-20)42-30(45)25(40-36(51)53-5)18-37-35(50)52-4/h19-28H,6-18H2,1-5H3,(H,37,50)(H,38,48)(H,39,47)(H,40,51)(H,41,46)(H,42,45)/t21-,23+,24?,25-,26-,27-,28-/m0/s1
InChIKey
QWNISKAYEDSJJQ-ZXALWBMFSA-N
Compound name
methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1R,3S,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-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

747.4167 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.42398 248.3
[M+Na]+ 770.40592 247.8
[M-H]- 746.40942 251.3
[M+NH4]+ 765.45052 250.5
[M+K]+ 786.37986 249.5
[M+H-H2O]+ 730.41396 225.5
[M+HCOO]- 792.41490 251.5
[M+CH3COO]- 806.43055 299.8
[M+Na-2H]- 768.39137 276.4
[M]+ 747.41615 277.4
[M]- 747.41725 277.4
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