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 214.9
[M+Na]+ 526.17709 219.7
[M-H]- 502.18059 220.8
[M+NH4]+ 521.22169 228.7
[M+K]+ 542.15103 216.3
[M+H-H2O]+ 486.18513 208.1
[M+HCOO]- 548.18607 214.6
[M+CH3COO]- 562.20172 220.1
[M+Na-2H]- 524.16254 217.0
[M]+ 503.18732 216.0
[M]- 503.18842 216.0
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.