CID 500640

(2s)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-(8-quinolylmethoxy)pyrrolidin-2-yl)carbonylamino]-2-ethylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H46N4O7
SMILES
CC[C@H]1CC1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C3CCCCC3)NC(=O)OC(C)(C)C)OCC4=CC=CC5=C4N=CC=C5
InChI
InChI=1S/C34H46N4O7/c1-5-24-18-34(24,31(41)42)37-29(39)26-17-25(44-20-23-14-9-13-21-15-10-16-35-27(21)23)19-38(26)30(40)28(22-11-7-6-8-12-22)36-32(43)45-33(2,3)4/h9-10,13-16,22,24-26,28H,5-8,11-12,17-20H2,1-4H3,(H,36,43)(H,37,39)(H,41,42)/t24-,25+,26-,28-,34?/m0/s1
InChIKey
QCDHDRDVLUBELD-XMATVGJWSA-N
Compound name
(2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3367 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34398 237.6
[M+Na]+ 645.32592 235.4
[M-H]- 621.32942 244.4
[M+NH4]+ 640.37052 234.4
[M+K]+ 661.29986 233.2
[M+H-H2O]+ 605.33396 230.7
[M+HCOO]- 667.33490 243.6
[M+CH3COO]- 681.35055 265.7
[M+Na-2H]- 643.31137 232.8
[M]+ 622.33615 238.4
[M]- 622.33725 238.4
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.