CID 60838

Irinotecan

Structural Information

Molecular Formula
C33H38N4O6
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
InChI
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)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(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
InChIKey
UWKQSNNFCGGAFS-XIFFEERXSA-N
Compound name
[(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-piperidin-1-ylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

11447
References

97352
Patents

586.2791 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28638 243.3
[M+Na]+ 609.26832 246.5
[M-H]- 585.27182 248.1
[M+NH4]+ 604.31292 245.0
[M+K]+ 625.24226 241.1
[M+H-H2O]+ 569.27636 228.2
[M+HCOO]- 631.27730 241.6
[M+CH3COO]- 645.29295 245.1
[M+Na-2H]- 607.25377 237.4
[M]+ 586.27855 239.6
[M]- 586.27965 239.6
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