CID 500715

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

Structural Information

Molecular Formula
C38H49N7O8S
SMILES
CC(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)N(C)C)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/C38H49N7O8S/c1-11-21-17-38(21,33(49)50)43-31(47)28-15-23(18-45(28)32(48)30(36(3,4)5)42-35(51)53-37(6,7)8)52-29-16-26(27-19-54-34(41-27)39-20(2)46)40-25-14-22(44(9)10)12-13-24(25)29/h11-14,16,19,21,23,28,30H,1,15,17-18H2,2-10H3,(H,42,51)(H,43,47)(H,49,50)(H,39,41,46)/t21-,23+,28-,30+,38?/m0/s1
InChIKey
NVKZZRXLHVAVPR-NSMGTYCISA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-(dimethylamino)quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.3363 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.34358 238.8
[M+Na]+ 786.32552 249.7
[M-H]- 762.32902 241.8
[M+NH4]+ 781.37012 244.0
[M+K]+ 802.29946 238.4
[M+H-H2O]+ 746.33356 217.6
[M+HCOO]- 808.33450 245.3
[M+CH3COO]- 822.35015 296.0
[M+Na-2H]- 784.31097 258.1
[M]+ 763.33575 273.8
[M]- 763.33685 273.8
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.