CID 16076977

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-2-ethenyl-1-[[(methylsulfonyl)amino]carbonyl]cyclopropyl]amino]carbonyl]-4-(2-naphthalenylthio)-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C33H44N4O7S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C)SC3=CC4=CC=CC=C4C=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H44N4O7S2/c1-9-22-18-33(22,29(40)36-46(8,42)43)35-27(38)25-17-24(45-23-15-14-20-12-10-11-13-21(20)16-23)19-37(25)28(39)26(31(2,3)4)34-30(41)44-32(5,6)7/h9-16,22,24-26H,1,17-19H2,2-8H3,(H,34,41)(H,35,38)(H,36,40)/t22-,24-,25+,26-,33-/m1/s1
InChIKey
LDKGFACREZMEKR-VZDNAMHMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-naphthalen-2-ylsulfanylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.26514 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.27242 238.3
[M+Na]+ 695.25436 236.6
[M-H]- 671.25786 243.2
[M+NH4]+ 690.29896 236.0
[M+K]+ 711.22830 233.7
[M+H-H2O]+ 655.26240 235.0
[M+HCOO]- 717.26334 238.7
[M+CH3COO]- 731.27899 272.7
[M+Na-2H]- 693.23981 241.5
[M]+ 672.26459 245.9
[M]- 672.26569 245.9
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.