CID 3075789
128811-88-1
Structural Information
- Molecular Formula
- C41H44N6S2
- SMILES
- CC1=CC(=CC(=C1N=C=NC2=C(C=C(C=C2C)CN3C(C[N+]4=C3SCC4)C5=CC=CC=C5)C)C)CN6C(C[N+]7=C6SCC7)C8=CC=CC=C8
- InChI
- InChI=1S/C41H44N6S2/c1-28-19-32(23-46-36(34-11-7-5-8-12-34)25-44-15-17-48-40(44)46)20-29(2)38(28)42-27-43-39-30(3)21-33(22-31(39)4)24-47-37(35-13-9-6-10-14-35)26-45-16-18-49-41(45)47/h5-14,19-22,36-37H,15-18,23-26H2,1-4H3/q+2
- InChIKey
- BFNYOIYSWPTHPO-UHFFFAOYSA-N
- Compound name
- None
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 685.31418 | 264.8 |
[M+Na]+ | 707.29612 | 270.5 |
[M-H]- | 683.29962 | 283.1 |
[M+NH4]+ | 702.34072 | 269.3 |
[M+K]+ | 723.27006 | 252.4 |
[M+H-H2O]+ | 667.30416 | 260.7 |
[M+HCOO]- | 729.30510 | 272.8 |
[M+CH3COO]- | 743.32075 | 268.8 |
[M+Na-2H]- | 705.28157 | 256.6 |
[M]+ | 684.30635 | 266.3 |
[M]- | 684.30745 | 266.3 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.