CID 500642

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-(4-quinolyloxy)pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H42N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC=NC5=CC=CC=C54
InChI
InChI=1S/C33H42N4O7/c1-5-21-18-33(21,30(40)41)36-28(38)25-17-22(43-26-15-16-34-24-14-10-9-13-23(24)26)19-37(25)29(39)27(20-11-7-6-8-12-20)35-31(42)44-32(2,3)4/h5,9-10,13-16,20-22,25,27H,1,6-8,11-12,17-19H2,2-4H3,(H,35,42)(H,36,38)(H,40,41)/t21-,22+,25-,27-,33?/m0/s1
InChIKey
HWZNEGIFVJYGCG-UCLSUPCESA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.30536 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31264 233.8
[M+Na]+ 629.29458 232.3
[M-H]- 605.29808 240.8
[M+NH4]+ 624.33918 231.1
[M+K]+ 645.26852 229.7
[M+H-H2O]+ 589.30262 227.0
[M+HCOO]- 651.30356 240.2
[M+CH3COO]- 665.31921 262.6
[M+Na-2H]- 627.28003 229.3
[M]+ 606.30481 233.6
[M]- 606.30591 233.6
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.