CID 145994364

1-ethylcyclopentyl [(2r,6s,12z,13as,14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate

Structural Information

Molecular Formula
C40H54N6O9S
SMILES
CCC1(CCCC1)OC(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=C(N=C6C=CC(=CC6=N5)OC)C)C(=O)NS(=O)(=O)C7(CC7)C
InChI
InChI=1S/C40H54N6O9S/c1-5-39(17-11-12-18-39)55-37(50)43-30-14-10-8-6-7-9-13-26-23-40(26,36(49)45-56(51,52)38(3)19-20-38)44-33(47)32-22-28(24-46(32)35(30)48)54-34-25(2)41-29-16-15-27(53-4)21-31(29)42-34/h9,13,15-16,21,26,28,30,32H,5-8,10-12,14,17-20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/b13-9-/t26-,28-,30+,32+,40-/m1/s1
InChIKey
LKXFEIUKEHYFPB-MLMXUIFMSA-N
Compound name
(1-ethylcyclopentyl) N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

794.3673 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.37458 244.5
[M+Na]+ 817.35652 255.9
[M-H]- 793.36002 241.7
[M+NH4]+ 812.40112 246.4
[M+K]+ 833.33046 238.9
[M+H-H2O]+ 777.36456 218.2
[M+HCOO]- 839.36550 247.9
[M+CH3COO]- 853.38115 251.1
[M+Na-2H]- 815.34197 251.2
[M]+ 794.36675 257.6
[M]- 794.36785 257.6
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