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

85
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 237.9
[M+Na]+ 873.17226 243.4
[M-H]- 849.17576 245.7
[M+NH4]+ 868.21686 246.6
[M+K]+ 889.14620 244.0
[M+H-H2O]+ 833.18030 233.7
[M+HCOO]- 895.18124 247.9
[M+CH3COO]- 909.19689 279.8
[M+Na-2H]- 871.15771 284.3
[M]+ 850.18249 305.9
[M]- 850.18359 305.9
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.