CID 15958670

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

Structural Information

Molecular Formula
C32H45N5O11S2
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)NC4=C(C=CS4)C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H45N5O11S2/c1-9-17-15-32(17,27(41)36-50(44,45)19-10-11-19)35-23(38)21-14-18(47-28(42)34-24-20(12-13-49-24)26(40)46-8)16-37(21)25(39)22(30(2,3)4)33-29(43)48-31(5,6)7/h9,12-13,17-19,21-22H,1,10-11,14-16H2,2-8H3,(H,33,43)(H,34,42)(H,35,38)(H,36,41)/t17?,18-,21+,22-,32?/m1/s1
InChIKey
RTBCEGSDUHUNPI-LYXCKQKXSA-N
Compound name
methyl 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]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.2557 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.26298 213.2
[M+Na]+ 762.24492 223.9
[M-H]- 738.24842 218.2
[M+NH4]+ 757.28952 218.7
[M+K]+ 778.21886 215.6
[M+H-H2O]+ 722.25296 195.1
[M+HCOO]- 784.25390 220.6
[M+CH3COO]- 798.26955 277.7
[M+Na-2H]- 760.23037 236.0
[M]+ 739.25515 239.0
[M]- 739.25625 239.0
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.