CID 15958705

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

Structural Information

Molecular Formula
C29H40N4O8
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=CC=CC=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H40N4O8/c1-8-17-15-29(17,24(36)37)32-22(34)20-14-19(40-25(38)30-18-12-10-9-11-13-18)16-33(20)23(35)21(27(2,3)4)31-26(39)41-28(5,6)7/h8-13,17,19-21H,1,14-16H2,2-7H3,(H,30,38)(H,31,39)(H,32,34)(H,36,37)/t17?,19-,20+,21-,29?/m1/s1
InChIKey
PEMRWLZGOFELMG-KHKQIJGPSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(phenylcarbamoyloxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

572.2846 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.29188 221.4
[M+Na]+ 595.27382 221.2
[M-H]- 571.27732 227.6
[M+NH4]+ 590.31842 221.4
[M+K]+ 611.24776 220.4
[M+H-H2O]+ 555.28186 217.6
[M+HCOO]- 617.28280 232.9
[M+CH3COO]- 631.29845 258.0
[M+Na-2H]- 593.25927 219.1
[M]+ 572.28405 225.9
[M]- 572.28515 225.9
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