CID 15958656

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[(2-methylphenyl)amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C33H47N5O9S
SMILES
CC1=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/C33H47N5O9S/c1-9-20-17-33(20,28(41)37-48(44,45)22-14-15-22)36-26(39)24-16-21(46-29(42)34-23-13-11-10-12-19(23)2)18-38(24)27(40)25(31(3,4)5)35-30(43)47-32(6,7)8/h9-13,20-22,24-25H,1,14-18H2,2-8H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t20?,21-,24+,25-,33?/m1/s1
InChIKey
BSLWSTMGRYAYCC-PMOZICRVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-methylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.30945 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.31673 227.2
[M+Na]+ 712.29867 223.5
[M-H]- 688.30217 234.3
[M+NH4]+ 707.34327 219.1
[M+K]+ 728.27261 222.5
[M+H-H2O]+ 672.30671 226.9
[M+HCOO]- 734.30765 232.3
[M+CH3COO]- 748.32330 275.6
[M+Na-2H]- 710.28412 240.6
[M]+ 689.30890 239.6
[M]- 689.31000 239.6
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.