CID 15958678

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

Structural Information

Molecular Formula
C34H47N5O10S
SMILES
CC(=O)C1=CC=CC=C1NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C34H47N5O10S/c1-9-20-17-34(20,29(43)38-50(46,47)22-14-15-22)37-27(41)25-16-21(48-30(44)35-24-13-11-10-12-23(24)19(2)40)18-39(25)28(42)26(32(3,4)5)36-31(45)49-33(6,7)8/h9-13,20-22,25-26H,1,14-18H2,2-8H3,(H,35,44)(H,36,45)(H,37,41)(H,38,43)/t20?,21-,25+,26-,34?/m1/s1
InChIKey
UBRRNVYQGIOZFH-SPLBCWCRSA-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-(2-acetylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.3044 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.31168 217.5
[M+Na]+ 740.29362 227.0
[M-H]- 716.29712 221.4
[M+NH4]+ 735.33822 222.1
[M+K]+ 756.26756 216.0
[M+H-H2O]+ 700.30166 197.7
[M+HCOO]- 762.30260 224.1
[M+CH3COO]- 776.31825 279.7
[M+Na-2H]- 738.27907 242.9
[M]+ 717.30385 242.1
[M]- 717.30495 242.1
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.