CID 15958644

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] n,n-diisopropylcarbamate

Structural Information

Molecular Formula
C32H53N5O9S
SMILES
CC(C)N(C(C)C)C(=O)O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3
InChI
InChI=1S/C32H53N5O9S/c1-12-20-16-32(20,27(40)35-47(43,44)22-13-14-22)34-25(38)23-15-21(45-29(42)37(18(2)3)19(4)5)17-36(23)26(39)24(30(6,7)8)33-28(41)46-31(9,10)11/h12,18-24H,1,13-17H2,2-11H3,(H,33,41)(H,34,38)(H,35,40)/t20?,21-,23+,24-,32?/m1/s1
InChIKey
DKRKDJZKNPDKAN-RSBNWPMWSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N,N-di(propan-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.3564 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.36368 244.6
[M+Na]+ 706.34562 261.0
[M-H]- 682.34912 258.6
[M+NH4]+ 701.39022 263.4
[M+K]+ 722.31956 257.7
[M+H-H2O]+ 666.35366 246.2
[M+HCOO]- 728.35460 246.5
[M+CH3COO]- 742.37025 277.9
[M+Na-2H]- 704.33107 238.4
[M]+ 683.35585 256.9
[M]- 683.35695 256.9
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.