CID 170261529

(3ar,11as)-6,10-dimethyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-5-(2-(4-methylpiperazin-1-yl)ethyl)-1,3a,4,5,10,11a-hexahydro-2h-benzo[b]pyrrolo[2,3-f][1,4]diazocine-2,11(3h)-dione

Structural Information

Molecular Formula
C28H35F3N6O2
SMILES
CC1=C2C(=CC=C1)N(C(=O)[C@@H]3[C@H](CC(=O)N3C4=NC(=CC(=C4)C(F)(F)F)C)CN2CCN5CCN(CC5)C)C
InChI
InChI=1S/C28H35F3N6O2/c1-18-6-5-7-22-25(18)36(13-12-35-10-8-33(3)9-11-35)17-20-15-24(38)37(26(20)27(39)34(22)4)23-16-21(28(29,30)31)14-19(2)32-23/h5-7,14,16,20,26H,8-13,15,17H2,1-4H3/t20-,26+/m1/s1
InChIKey
JCATVBJYPBKEFM-IBVKSMDESA-N
Compound name
(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

544.27734 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.28462 214.7
[M+Na]+ 567.26656 219.3
[M-H]- 543.27006 214.5
[M+NH4]+ 562.31116 215.1
[M+K]+ 583.24050 215.5
[M+H-H2O]+ 527.27460 206.2
[M+HCOO]- 589.27554 213.8
[M+CH3COO]- 603.29119 214.0
[M+Na-2H]- 565.25201 206.6
[M]+ 544.27679 211.4
[M]- 544.27789 211.4
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

patents stripe