CID 15958703

1-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[(1s,2s)-1-methoxycarbonyl-2-methyl-butyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C30H48N4O10
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)O
InChI
InChI=1S/C30H48N4O10/c1-11-16(3)20(24(37)42-10)31-26(40)43-18-13-19(22(35)33-30(25(38)39)14-17(30)12-2)34(15-18)23(36)21(28(4,5)6)32-27(41)44-29(7,8)9/h12,16-21H,2,11,13-15H2,1,3-10H3,(H,31,40)(H,32,41)(H,33,35)(H,38,39)/t16-,17?,18+,19-,20-,21+,30?/m0/s1
InChIKey
FHTWOUSUSUTCCG-HTTLNGNSSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

624.33704 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.34432 229.1
[M+Na]+ 647.32626 245.1
[M-H]- 623.32976 245.5
[M+NH4]+ 642.37086 247.4
[M+K]+ 663.30020 240.8
[M+H-H2O]+ 607.33430 230.5
[M+HCOO]- 669.33524 227.3
[M+CH3COO]- 683.35089 269.0
[M+Na-2H]- 645.31171 223.2
[M]+ 624.33649 234.1
[M]- 624.33759 234.1
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

patents stripe