CID 10601765
(3s,6s,13r)-6-[4-(dimethylamino)butyl]-3-isopropyl-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Structural Information
- Molecular Formula
- C27H51N5O4
- SMILES
- CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN(C)C
- InChI
- InChI=1S/C27H51N5O4/c1-6-7-8-9-10-11-12-15-21-18-23(33)28-19-24(34)30-22(16-13-14-17-32(4)5)26(35)31-25(20(2)3)27(36)29-21/h20-22,25H,6-19H2,1-5H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t21-,22+,25+/m1/s1
- InChIKey
- IGTDVXGLQDIUSB-SLSDLSHTSA-N
- Compound name
- (3S,6S,13R)-6-[4-(dimethylamino)butyl]-13-nonyl-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 510.40138 | 231.5 |
[M+Na]+ | 532.38332 | 230.6 |
[M-H]- | 508.38682 | 222.1 |
[M+NH4]+ | 527.42792 | 228.0 |
[M+K]+ | 548.35726 | 224.7 |
[M+H-H2O]+ | 492.39136 | 225.0 |
[M+HCOO]- | 554.39230 | 233.6 |
[M+CH3COO]- | 568.40795 | 240.5 |
[M+Na-2H]- | 530.36877 | 219.8 |
[M]+ | 509.39355 | 224.2 |
[M]- | 509.39465 | 224.2 |
Literature stripe
Patent stripe
No patent data available for this compound.