CID 3041790

58523-42-5

Structural Information

Molecular Formula
C28H29N3O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N4[C@@H]5C36CCN7[C@H]6C[C@@H]8[C@H]5[C@H](CC4=O)OCC=C8C7
InChI
InChI=1S/C28H29N3O4S/c1-16-2-5-19(6-3-16)36(33,34)29-18-4-7-22-21(12-18)28-9-10-30-15-17-8-11-35-23-14-25(32)31(22)27(28)26(23)20(17)13-24(28)30/h2-8,12,20,23-24,26-27,29H,9-11,13-15H2,1H3/t20-,23-,24-,26-,27-,28?/m0/s1
InChIKey
QYTXQQPEZHDVNX-VRYADCMFSA-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]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.18787 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.19515 212.8
[M+Na]+ 526.17709 221.1
[M+NH4]+ 521.22169 221.9
[M+K]+ 542.15103 215.5
[M-H]- 502.18059 215.5
[M+Na-2H]- 524.16254 211.1
[M]+ 503.18732 215.3
[M]- 503.18842 215.3
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.