CID 15958706

1-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(2-fluoro-5-methyl-phenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C30H41FN4O8
SMILES
CC1=CC(=C(C=C1)F)NC(=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)O
InChI
InChI=1S/C30H41FN4O8/c1-9-17-14-30(17,25(38)39)34-23(36)21-13-18(42-26(40)32-20-12-16(2)10-11-19(20)31)15-35(21)24(37)22(28(3,4)5)33-27(41)43-29(6,7)8/h9-12,17-18,21-22H,1,13-15H2,2-8H3,(H,32,40)(H,33,41)(H,34,36)(H,38,39)/t17?,18-,21+,22-,30?/m1/s1
InChIKey
NNMMAPXKQNPLEV-WGPOKXJBSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

604.29083 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.29811 225.8
[M+Na]+ 627.28005 226.7
[M-H]- 603.28355 231.1
[M+NH4]+ 622.32465 225.0
[M+K]+ 643.25399 225.3
[M+H-H2O]+ 587.28809 221.7
[M+HCOO]- 649.28903 235.8
[M+CH3COO]- 663.30468 265.8
[M+Na-2H]- 625.26550 221.6
[M]+ 604.29028 230.4
[M]- 604.29138 230.4
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