CID 15885031
Oscillacyclin
Structural Information
- Molecular Formula
- C47H66N10O14
- SMILES
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)[C@@H](C)O)CC3=CC=CC=C3)CC(=O)N)CC4=CC=C(C=C4)O)C
- InChI
- InChI=1S/C47H66N10O14/c1-6-23(2)36-44(68)49-24(3)39(63)50-30(20-28-14-16-29(61)17-15-28)40(64)52-32(21-35(48)62)47(71)57-18-10-13-34(57)43(67)51-31(19-27-11-8-7-9-12-27)41(65)55-38(26(5)60)46(70)56-37(25(4)59)45(69)53-33(22-58)42(66)54-36/h7-9,11-12,14-17,23-26,30-34,36-38,58-61H,6,10,13,18-22H2,1-5H3,(H2,48,62)(H,49,68)(H,50,63)(H,51,67)(H,52,64)(H,53,69)(H,54,66)(H,55,65)(H,56,70)/t23-,24-,25+,26+,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1
- InChIKey
- BQQARIDWNCTETM-WVNVVFAISA-N
- Compound name
- 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S)-24-benzyl-12-[(2S)-butan-2-yl]-18,21-bis[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-3-yl]acetamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 995.48328 | 284.4 |
[M+Na]+ | 1017.4652 | 285.5 |
[M-H]- | 993.46872 | 271.5 |
[M+NH4]+ | 1012.5098 | 279.6 |
[M+K]+ | 1033.4392 | 265.0 |
[M+H-H2O]+ | 977.47326 | 251.2 |
[M+HCOO]- | 1039.4742 | 280.1 |
[M+CH3COO]- | 1053.4899 | 282.7 |
[M+Na-2H]- | 1015.4507 | 282.3 |
[M]+ | 994.47545 | 288.2 |
[M]- | 994.47655 | 288.2 |
Literature stripe
Patent stripe
No patent data available for this compound.