CID 3041795

58523-47-0

Structural Information

Molecular Formula
C22H25N3O4S
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)C34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5
InChI
InChI=1S/C22H25N3O4S/c1-30(27,28)23-13-2-3-15-16(8-13)25-19(26)10-17-20-14-9-18-22(15,21(20)25)5-6-24(18)11-12(14)4-7-29-17/h2-4,8,14,17-18,20-21,23H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22?/m0/s1
InChIKey
CRPTZMGMFYCWKJ-VTGCWVNQSA-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-11-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.1566 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16388 196.9
[M+Na]+ 450.14582 202.2
[M-H]- 426.14932 200.1
[M+NH4]+ 445.19042 214.0
[M+K]+ 466.11976 199.4
[M+H-H2O]+ 410.15386 191.6
[M+HCOO]- 472.15480 197.2
[M+CH3COO]- 486.17045 203.4
[M+Na-2H]- 448.13127 200.7
[M]+ 427.15605 198.4
[M]- 427.15715 198.4
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

No patent data available for this compound.