CID 15958707

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

Structural Information

Molecular Formula
C29H42N4O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)O)OC(=O)NCCC3=CC=CS3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H42N4O8S/c1-8-17-15-29(17,24(36)37)32-22(34)20-14-18(40-25(38)30-12-11-19-10-9-13-42-19)16-33(20)23(35)21(27(2,3)4)31-26(39)41-28(5,6)7/h8-10,13,17-18,20-21H,1,11-12,14-16H2,2-7H3,(H,30,38)(H,31,39)(H,32,34)(H,36,37)/t17?,18-,20+,21-,29?/m1/s1
InChIKey
PZZQGJCOGJRFHQ-SRKICRLPSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-thiophen-2-ylethylcarbamoyloxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

606.27234 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.27962 226.7
[M+Na]+ 629.26156 224.9
[M-H]- 605.26506 232.2
[M+NH4]+ 624.30616 227.4
[M+K]+ 645.23550 223.4
[M+H-H2O]+ 589.26960 224.4
[M+HCOO]- 651.27054 233.7
[M+CH3COO]- 665.28619 260.2
[M+Na-2H]- 627.24701 223.4
[M]+ 606.27179 234.1
[M]- 606.27289 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

No patent data available for this compound.