CID 85194464
193139-41-2
Structural Information
- Molecular Formula
- C56H83N9O9S
- SMILES
- CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)C(C)CC)CC(C)C)CCSC
- InChI
- InChI=1S/C56H83N9O9S/c1-10-35(7)46-54(72)57-39(26-29-75-9)48(66)58-40(30-33(3)4)50(68)63-47(36(8)11-2)56(74)65-28-19-25-44(65)55(73)64-27-18-24-43(64)52(70)60-41(31-37-20-14-12-15-21-37)49(67)59-42(32-38-22-16-13-17-23-38)51(69)61-45(34(5)6)53(71)62-46/h12-17,20-23,33-36,39-47H,10-11,18-19,24-32H2,1-9H3,(H,57,72)(H,58,66)(H,59,67)(H,60,70)(H,61,69)(H,62,71)(H,63,68)
- InChIKey
- BRDMGDLQYNAXNM-UHFFFAOYSA-N
- Compound name
- 24,27-dibenzyl-9,18-di(butan-2-yl)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1058.6107 | 297.7 |
[M+Na]+ | 1080.5926 | 304.0 |
[M-H]- | 1056.5961 | 287.2 |
[M+NH4]+ | 1075.6372 | 295.4 |
[M+K]+ | 1096.5666 | 281.3 |
[M+H-H2O]+ | 1040.6007 | 265.6 |
[M+HCOO]- | 1102.6016 | 295.7 |
[M+CH3COO]- | 1116.6173 | 297.9 |
[M+Na-2H]- | 1078.5781 | 292.3 |
[M]+ | 1057.6029 | 311.7 |
[M]- | 1057.6039 | 311.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.