CID 500716

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

Structural Information

Molecular Formula
C39H53N7O7S
SMILES
CC(C)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/C39H53N7O7S/c1-12-22-18-39(22,34(49)50)44-32(47)29-16-24(19-46(29)33(48)31(37(4,5)6)43-36(51)53-38(7,8)9)52-30-17-27(28-20-54-35(42-28)40-21(2)3)41-26-15-23(45(10)11)13-14-25(26)30/h12-15,17,20-22,24,29,31H,1,16,18-19H2,2-11H3,(H,40,42)(H,43,51)(H,44,47)(H,49,50)/t22-,24+,29-,31+,39?/m0/s1
InChIKey
DCNRLORBIJFOOH-UBFVTCFISA-N
Compound name
(2R)-1-[[(2S,4R)-4-[7-(dimethylamino)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]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

763.37274 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.38002 241.7
[M+Na]+ 786.36196 253.1
[M-H]- 762.36546 244.7
[M+NH4]+ 781.40656 247.1
[M+K]+ 802.33590 241.6
[M+H-H2O]+ 746.37000 220.5
[M+HCOO]- 808.37094 248.4
[M+CH3COO]- 822.38659 297.4
[M+Na-2H]- 784.34741 261.4
[M]+ 763.37219 277.8
[M]- 763.37329 277.8
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.