CID 3054217

70962-28-6

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CC(C)CC(=O)NC1=CC2=C(C=C1)N3[C@@H]4C25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6
InChI
InChI=1S/C26H31N3O3/c1-14(2)9-22(30)27-16-3-4-19-18(10-16)26-6-7-28-13-15-5-8-32-20-12-23(31)29(19)25(26)24(20)17(15)11-21(26)28/h3-5,10,14,17,20-21,24-25H,6-9,11-13H2,1-2H3,(H,27,30)/t17-,20-,21-,24-,25-,26?/m0/s1
InChIKey
WTNRMZPMHRTWKW-DZWUQCKQSA-N
Compound name
N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.23654 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.24382 201.5
[M+Na]+ 456.22576 204.8
[M-H]- 432.22926 204.7
[M+NH4]+ 451.27036 217.7
[M+K]+ 472.19970 199.9
[M+H-H2O]+ 416.23380 193.6
[M+HCOO]- 478.23474 203.7
[M+CH3COO]- 492.25039 207.0
[M+Na-2H]- 454.21121 199.9
[M]+ 433.23599 199.1
[M]- 433.23709 199.1
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.