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
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 |