CID 500741

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-[7-methoxy-2-(4-methylpiperidyl)(4-quinolyloxy)]pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H53N5O8
SMILES
CC1CCN(CC1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C38H53N5O8/c1-10-23-20-38(23,34(46)47)41-32(44)28-18-25(21-43(28)33(45)31(36(3,4)5)40-35(48)51-37(6,7)8)50-29-19-30(42-15-13-22(2)14-16-42)39-27-17-24(49-9)11-12-26(27)29/h10-12,17,19,22-23,25,28,31H,1,13-16,18,20-21H2,2-9H3,(H,40,48)(H,41,44)(H,46,47)/t23-,25+,28-,31+,38?/m0/s1
InChIKey
JLMSPKYDOASQHT-NXUAGYPJSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methylpiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.3894 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.39668 258.2
[M+Na]+ 730.37862 256.5
[M-H]- 706.38212 264.3
[M+NH4]+ 725.42322 251.1
[M+K]+ 746.35256 254.8
[M+H-H2O]+ 690.38666 252.6
[M+HCOO]- 752.38760 260.1
[M+CH3COO]- 766.40325 284.0
[M+Na-2H]- 728.36407 252.7
[M]+ 707.38885 262.1
[M]- 707.38995 262.1
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.