CID 16077422
Chembl3609718
Structural Information
- Molecular Formula
- C23H27N3O2S
- SMILES
- CC1=CC(=CC(=C1)SC2=C(C(=CN2CC3=CC=NC=C3)COC(=O)N)C(C)C)C
- InChI
- InChI=1S/C23H27N3O2S/c1-15(2)21-19(14-28-23(24)27)13-26(12-18-5-7-25-8-6-18)22(21)29-20-10-16(3)9-17(4)11-20/h5-11,13,15H,12,14H2,1-4H3,(H2,24,27)
- InChIKey
- QOTPDACZRBCCQR-UHFFFAOYSA-N
- Compound name
- [5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl carbamate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 410.18968 | 201.1 |
[M+Na]+ | 432.17162 | 208.5 |
[M-H]- | 408.17512 | 208.5 |
[M+NH4]+ | 427.21622 | 211.3 |
[M+K]+ | 448.14556 | 202.3 |
[M+H-H2O]+ | 392.17966 | 191.6 |
[M+HCOO]- | 454.18060 | 216.0 |
[M+CH3COO]- | 468.19625 | 227.8 |
[M+Na-2H]- | 430.15707 | 195.8 |
[M]+ | 409.18185 | 206.1 |
[M]- | 409.18295 | 206.1 |
Literature stripe
Patent stripe
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