CID 155802160
Dtxsid201046267
Structural Information
- Molecular Formula
- C48H74N8O12
- SMILES
- CCCC(=O)N[C@@H](CCC(=O)N)C(=O)N1CC(C2C1C(=O)NC(C(=O)NC3CCC(N(C3=O)[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O2)[C@@H](C)CC)CC4=CC=C(C=C4)O)C)[C@@H](C)CC)O)CC(C)C)C
- InChI
- InChI=1S/C48H74N8O12/c1-10-13-36(59)50-31(18-20-35(49)58)45(64)55-24-28(8)41-40(55)44(63)52-33(22-25(4)5)42(61)51-32-19-21-37(60)56(46(32)65)39(27(7)12-3)47(66)54(9)34(23-29-14-16-30(57)17-15-29)43(62)53-38(26(6)11-2)48(67)68-41/h14-17,25-28,31-34,37-41,57,60H,10-13,18-24H2,1-9H3,(H2,49,58)(H,50,59)(H,51,61)(H,52,63)(H,53,62)/t26-,27-,28?,31-,32?,33?,34-,37?,38-,39+,40?,41?/m0/s1
- InChIKey
- KKMAWFNZQASNQS-QZQHOODISA-N
- Compound name
- (4S)-5-[(14S,17S,20R)-14,20-bis[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-4-(butanoylamino)-5-oxopentanamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 955.54988 | 309.7 |
[M+Na]+ | 977.53182 | 309.6 |
[M-H]- | 953.53532 | 301.6 |
[M+NH4]+ | 972.57642 | 306.8 |
[M+K]+ | 993.50576 | 291.6 |
[M+H-H2O]+ | 937.53986 | 282.7 |
[M+HCOO]- | 999.54080 | 306.8 |
[M+CH3COO]- | 1013.5565 | 309.0 |
[M+Na-2H]- | 975.51727 | 317.9 |
[M]+ | 954.54205 | 322.4 |
[M]- | 954.54315 | 322.4 |
Literature stripe
Patent stripe
No patent data available for this compound.