CID 146683853
[d-asp3]mc-ll
Structural Information
- Molecular Formula
- C48H71N7O12
- SMILES
- C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)CC(C)C)C(=O)O)CC(C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
- InChI
- InChI=1S/C48H71N7O12/c1-26(2)21-36-45(61)51-34(18-17-28(5)23-29(6)39(67-11)24-33-15-13-12-14-16-33)30(7)42(58)52-35(47(63)64)19-20-41(57)55(10)32(9)44(60)49-31(8)43(59)53-37(22-27(3)4)46(62)54-38(48(65)66)25-40(56)50-36/h12-18,23,26-27,29-31,34-39H,9,19-22,24-25H2,1-8,10-11H3,(H,49,60)(H,50,56)(H,51,61)(H,52,58)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,28-23+/t29-,30-,31+,34-,35+,36-,37-,38+,39-/m0/s1
- InChIKey
- XJIZHUWILPFIOA-IHYVCQHASA-N
- Compound name
- (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8,15-bis(2-methylpropyl)-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]+ | 938.52333 | 296.9 |
[M+Na]+ | 960.50527 | 297.5 |
[M-H]- | 936.50877 | 287.8 |
[M+NH4]+ | 955.54987 | 292.8 |
[M+K]+ | 976.47921 | 269.8 |
[M+H-H2O]+ | 920.51331 | 263.5 |
[M+HCOO]- | 982.51425 | 293.3 |
[M+CH3COO]- | 996.52990 | 295.8 |
[M+Na-2H]- | 958.49072 | 301.6 |
[M]+ | 937.51550 | 305.4 |
[M]- | 937.51660 | 305.4 |
Literature stripe
Patent stripe
No patent data available for this compound.