CID 443147

Irinotecan carboxylate sodium salt

Structural Information

Molecular Formula
C33H40N4O7
SMILES
CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)O)O)C2=NC4=C1C=C(C=C4)OC(=O)N5CCC(CC5)N6CCCCC6
InChI
InChI=1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/t33-/m0/s1
InChIKey
DCYPPLWVDXGNOW-XIFFEERXSA-N
Compound name
(2S)-2-[12-ethyl-8-(hydroxymethyl)-9-oxo-2-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

604.2897 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.29698 244.4
[M+Na]+ 627.27892 253.2
[M+NH4]+ 622.32352 246.4
[M+K]+ 643.25286 251.4
[M-H]- 603.28242 245.2
[M+Na-2H]- 625.26437 243.4
[M]+ 604.28915 245.4
[M]- 604.29025 245.4
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