CID 15958611

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

Structural Information

Molecular Formula
C33H53N5O11S
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=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/C33H53N5O11S/c1-11-18(3)23(27(41)47-10)34-29(43)48-20-15-22(38(17-20)26(40)24(31(4,5)6)35-30(44)49-32(7,8)9)25(39)36-33(16-19(33)12-2)28(42)37-50(45,46)21-13-14-21/h12,18-24H,2,11,13-17H2,1,3-10H3,(H,34,43)(H,35,44)(H,36,39)(H,37,42)/t18-,19?,20+,22-,23-,24+,33?/m0/s1
InChIKey
WXKGVNWLONGWJS-GPGIJYIJSA-N
Compound name
methyl (2S,3S)-2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.34625 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.35353 213.9
[M+Na]+ 750.33547 221.6
[M-H]- 726.33897 218.0
[M+NH4]+ 745.38007 265.8
[M+K]+ 766.30941 211.0
[M+H-H2O]+ 710.34351 194.7
[M+HCOO]- 772.34445 248.2
[M+CH3COO]- 786.36010 281.1
[M+Na-2H]- 748.32092 240.7
[M]+ 727.34570 237.1
[M]- 727.34680 237.1
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.