CID 155802136
Mc-wa
Structural Information
- Molecular Formula
- C51H66N8O12
- SMILES
- C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CNC3=CC=CC=C32)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
- InChI
- InChI=1S/C51H66N8O12/c1-27(23-28(2)41(71-9)24-34-15-11-10-12-16-34)19-20-37-29(3)44(61)56-39(50(67)68)21-22-42(60)59(8)33(7)48(65)54-32(6)47(64)57-40(25-35-26-52-38-18-14-13-17-36(35)38)49(66)58-43(51(69)70)30(4)45(62)53-31(5)46(63)55-37/h10-20,23,26,28-32,37,39-41,43,52H,7,21-22,24-25H2,1-6,8-9H3,(H,53,62)(H,54,65)(H,55,63)(H,56,61)(H,57,64)(H,58,66)(H,67,68)(H,69,70)/b20-19+,27-23+/t28-,29-,30-,31-,32+,37-,39+,40-,41-,43+/m0/s1
- InChIKey
- JRDNHFSGYCALIM-JMEOANFWSA-N
- Compound name
- (5R,8S,11R,12S,15S,18S,19S,22R)-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 983.48732 | 290.4 |
[M+Na]+ | 1005.4693 | 294.1 |
[M-H]- | 981.47276 | 281.1 |
[M+NH4]+ | 1000.5139 | 287.4 |
[M+K]+ | 1021.4432 | 269.2 |
[M+H-H2O]+ | 965.47730 | 257.2 |
[M+HCOO]- | 1027.4782 | 287.9 |
[M+CH3COO]- | 1041.4939 | 290.4 |
[M+Na-2H]- | 1003.4547 | 288.9 |
[M]+ | 982.47949 | 302.1 |
[M]- | 982.48059 | 302.1 |
Literature stripe
Patent stripe
No patent data available for this compound.