CID 31414
8,16-pyranthrenedione
Structural Information
- Molecular Formula
- C30H14O2
- SMILES
- C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87
- InChI
- InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H
- InChIKey
- LLBIOIRWAYBCKK-UHFFFAOYSA-N
- Compound name
- pyranthrene-8,16-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 407.10665 | 195.5 |
[M+Na]+ | 429.08859 | 206.7 |
[M-H]- | 405.09209 | 203.1 |
[M+NH4]+ | 424.13319 | 211.9 |
[M+K]+ | 445.06253 | 198.2 |
[M+H-H2O]+ | 389.09663 | 180.7 |
[M+HCOO]- | 451.09757 | 209.8 |
[M+CH3COO]- | 465.11322 | 204.8 |
[M+Na-2H]- | 427.07404 | 206.7 |
[M]+ | 406.09882 | 202.8 |
[M]- | 406.09992 | 202.8 |