CID 11251571

Tenifatecan

Structural Information

Molecular Formula
C55H72N2O9
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)CCC(=O)OC6=C(C7=C(C(=C6C)C)O[C@](CC7)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C55H72N2O9/c1-11-39-41-28-38(21-22-45(41)56-49-42(39)30-57-46(49)29-44-43(52(57)60)31-63-53(61)55(44,62)12-2)64-47(58)23-24-48(59)65-50-35(7)36(8)51-40(37(50)9)25-27-54(10,66-51)26-15-20-34(6)19-14-18-33(5)17-13-16-32(3)4/h21-22,28-29,32-34,62H,11-20,23-27,30-31H2,1-10H3/t33-,34-,54-,55+/m1/s1
InChIKey
KRHZRBUSQSYTTP-PTXGIJCNSA-N
Compound name
1-O-[(19S)-10,19-diethyl-19-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-7-yl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

904.5238 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.53108 294.6
[M+Na]+ 927.51302 296.9
[M+NH4]+ 922.55762 295.9
[M+K]+ 943.48696 299.0
[M-H]- 903.51652 291.6
[M+Na-2H]- 925.49847 308.5
[M]+ 904.52325 294.7
[M]- 904.52435 294.7
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