CID 16727496

[(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)-2,2-dimethyl-propylcarbamoyl]-methyl}-carbamoyl)-2-methoxycarbonylamino-ethyl]-carbamic acid methyl ester

Structural Information

Molecular Formula
C37H59N7O10
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)C)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CNC(=O)OC)NC(=O)OC
InChI
InChI=1S/C37H59N7O10/c1-7-11-24(28(45)33(49)39-22-15-16-22)40-32(48)27-21-14-17-23(18-21)44(27)34(50)29(37(2,3)4)43-31(47)26(20-12-9-8-10-13-20)42-30(46)25(41-36(52)54-6)19-38-35(51)53-5/h20-27,29H,7-19H2,1-6H3,(H,38,51)(H,39,49)(H,40,48)(H,41,52)(H,42,46)(H,43,47)/t21-,23+,24?,25-,26-,27-,29+/m0/s1
InChIKey
KETHOJHXZPQZNN-ZQRCGPOVSA-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]-3,3-dimethyl-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

761.4323 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.43958 246.8
[M+Na]+ 784.42152 247.1
[M-H]- 760.42502 249.7
[M+NH4]+ 779.46612 249.1
[M+K]+ 800.39546 248.0
[M+H-H2O]+ 744.42956 223.9
[M+HCOO]- 806.43050 250.1
[M+CH3COO]- 820.44615 301.2
[M+Na-2H]- 782.40697 274.6
[M]+ 761.43175 274.3
[M]- 761.43285 274.3
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