CID 15958701

1-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(2,6-difluorophenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C29H38F2N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)O)OC(=O)NC3=C(C=CC=C3F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H38F2N4O8/c1-8-15-13-29(15,24(38)39)34-22(36)19-12-16(42-25(40)32-20-17(30)10-9-11-18(20)31)14-35(19)23(37)21(27(2,3)4)33-26(41)43-28(5,6)7/h8-11,15-16,19,21H,1,12-14H2,2-7H3,(H,32,40)(H,33,41)(H,34,36)(H,38,39)/t15?,16-,19+,21-,29?/m1/s1
InChIKey
YHHUNXFNUWEEPT-KTRNOVMUSA-N
Compound name
1-[[(2S,4R)-4-[(2,6-difluorophenyl)carbamoyloxy]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

608.26575 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.27303 223.5
[M+Na]+ 631.25497 224.8
[M-H]- 607.25847 227.6
[M+NH4]+ 626.29957 222.5
[M+K]+ 647.22891 223.2
[M+H-H2O]+ 591.26301 218.5
[M+HCOO]- 653.26395 232.9
[M+CH3COO]- 667.27960 265.4
[M+Na-2H]- 629.24042 219.3
[M]+ 608.26520 226.7
[M]- 608.26630 226.7
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