CID 15958702

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

Structural Information

Molecular Formula
C30H42N4O8
SMILES
CC1=CC=CC=C1NC(=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/C30H42N4O8/c1-9-18-15-30(18,25(37)38)33-23(35)21-14-19(41-26(39)31-20-13-11-10-12-17(20)2)16-34(21)24(36)22(28(3,4)5)32-27(40)42-29(6,7)8/h9-13,18-19,21-22H,1,14-16H2,2-8H3,(H,31,39)(H,32,40)(H,33,35)(H,37,38)/t18?,19-,21+,22-,30?/m1/s1
InChIKey
MSHSNHHASLKURQ-SFUGMPFKSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.3003 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.30758 224.8
[M+Na]+ 609.28952 224.9
[M-H]- 585.29302 231.1
[M+NH4]+ 604.33412 224.5
[M+K]+ 625.26346 223.9
[M+H-H2O]+ 569.29756 221.2
[M+HCOO]- 631.29850 235.9
[M+CH3COO]- 645.31415 262.0
[M+Na-2H]- 607.27497 221.5
[M]+ 586.29975 230.0
[M]- 586.30085 230.0
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.