CID 86572708

(1s,2r)-1-[[(2s,4r)-1-[2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H50N6O8S
SMILES
CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@]5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C38H50N6O8S/c1-11-21-17-38(21,33(47)48)43-31(45)28-15-23(18-44(28)32(46)30(36(4,5)6)42-35(49)52-37(7,8)9)51-29-16-26(27-19-53-34(41-27)39-20(2)3)40-25-14-22(50-10)12-13-24(25)29/h11-14,16,19-21,23,28,30H,1,15,17-18H2,2-10H3,(H,39,41)(H,42,49)(H,43,45)(H,47,48)/t21-,23+,28-,30?,38-/m0/s1
InChIKey
ZBERNXUTGOYSSY-DJAOTVQJSA-N
Compound name
(1S,2R)-1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.34106 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.34834 236.0
[M+Na]+ 773.33028 247.5
[M-H]- 749.33378 238.2
[M+NH4]+ 768.37488 241.0
[M+K]+ 789.30422 235.6
[M+H-H2O]+ 733.33832 215.0
[M+HCOO]- 795.33926 242.5
[M+CH3COO]- 809.35491 289.7
[M+Na-2H]- 771.31573 252.8
[M]+ 750.34051 267.5
[M]- 750.34161 267.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.