CID 15958604

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

Structural Information

Molecular Formula
C32H49N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)N(CC=C)CC=C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H49N5O9S/c1-10-15-36(16-11-2)29(42)45-21-17-23(37(19-21)26(39)24(30(4,5)6)33-28(41)46-31(7,8)9)25(38)34-32(18-20(32)12-3)27(40)35-47(43,44)22-13-14-22/h10-12,20-24H,1-3,13-19H2,4-9H3,(H,33,41)(H,34,38)(H,35,40)/t20?,21-,23+,24-,32?/m1/s1
InChIKey
FTSRUTZWIXMRDU-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-bis(prop-2-enyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.3251 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.33238 244.5
[M+Na]+ 702.31432 261.2
[M-H]- 678.31782 257.7
[M+NH4]+ 697.35892 261.6
[M+K]+ 718.28826 256.3
[M+H-H2O]+ 662.32236 245.3
[M+HCOO]- 724.32330 251.4
[M+CH3COO]- 738.33895 275.6
[M+Na-2H]- 700.29977 240.9
[M]+ 679.32455 256.2
[M]- 679.32565 256.2
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.