CID 46871946

Lipotecan

Structural Information

Molecular Formula
C39H30N8O15
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)OC(=O)C(C)ON=C6C7=C(C(=CC(=C7)[N+](=O)[O-])[N+](=O)[O-])C8=C6C=C(C=C8[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C39H30N8O15/c1-5-39(26-13-30-34-18(14-43(30)36(49)25(26)16-60-38(39)51)8-21-24(15-42(3)4)31(48)7-6-27(21)40-34)61-37(50)17(2)62-41-35-22-9-19(44(52)53)11-28(46(56)57)32(22)33-23(35)10-20(45(54)55)12-29(33)47(58)59/h6-13,17,48H,5,14-16H2,1-4H3/t17?,39-/m0/s1
InChIKey
JCCCLGDYMMTBPM-HXDHBHDHSA-N
Compound name
[(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

76
Patents

850.18304 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.19032 258.6
[M+Na]+ 873.17226 263.4
[M+NH4]+ 868.21686 263.9
[M+K]+ 889.14620 265.8
[M-H]- 849.17576 260.0
[M+Na-2H]- 871.15771 279.7
[M]+ 850.18249 262.5
[M]- 850.18359 262.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe