CID 66810346

Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1h)-carboxylic acid, 2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxo-, (2r,3ar,10z,11as,12ar,14ar)-

Structural Information

Molecular Formula
C35H42N4O6S
SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)O)C)C6=NC(=CS6)C(C)C)OC
InChI
InChI=1S/C35H42N4O6S/c1-19(2)27-18-46-32(37-27)26-16-29(23-11-12-28(44-5)20(3)30(23)36-26)45-22-14-24-25(15-22)33(41)39(4)13-9-7-6-8-10-21-17-35(21,34(42)43)38-31(24)40/h8,10-12,16,18-19,21-22,24-25H,6-7,9,13-15,17H2,1-5H3,(H,38,40)(H,42,43)/b10-8-/t21-,22-,24-,25-,35-/m1/s1
InChIKey
XQOBFRSIHBMNMC-PLGQPLIWSA-N
Compound name
(1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

646.28253 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.28981 241.6
[M+Na]+ 669.27175 247.4
[M-H]- 645.27525 245.1
[M+NH4]+ 664.31635 237.9
[M+K]+ 685.24569 242.8
[M+H-H2O]+ 629.27979 240.5
[M+HCOO]- 691.28073 241.5
[M+CH3COO]- 705.29638 243.9
[M+Na-2H]- 667.25720 232.6
[M]+ 646.28198 245.5
[M]- 646.28308 245.5
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

patents stripe