CID 155802312
(2s)-2-[[(2r)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2s,5s,8r,11s,12s,15s,18s,21r)-5-benzyl-8-[(2r)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
Structural Information
- Molecular Formula
- C55H72N8O15
- SMILES
- CC[C@@H](C)[C@@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)C(C)C)O)CC4=CC=C(C=C4)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)C
- InChI
- InChI=1S/C55H72N8O15/c1-8-30(4)45-55(77)78-31(5)46(60-43(67)24-22-39(54(75)76)58-48(69)40(56-32(6)64)26-34-14-18-36(65)19-15-34)51(72)59-41(27-35-16-20-37(66)21-17-35)49(70)57-38-23-25-44(68)63(52(38)73)47(29(2)3)53(74)62(7)42(50(71)61-45)28-33-12-10-9-11-13-33/h9-21,29-31,38-42,44-47,65-66,68H,8,22-28H2,1-7H3,(H,56,64)(H,57,70)(H,58,69)(H,59,72)(H,60,67)(H,61,71)(H,75,76)/t30-,31+,38+,39+,40-,41+,42+,44-,45-,46+,47+/m1/s1
- InChIKey
- ROXJSZHCCCSPST-WKZGWEQNSA-N
- Compound name
- (2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1085.5190 | 323.5 |
[M+Na]+ | 1107.5009 | 324.4 |
[M-H]- | 1083.5044 | 319.4 |
[M+NH4]+ | 1102.5455 | 322.0 |
[M+K]+ | 1123.4749 | 303.7 |
[M+H-H2O]+ | 1067.5090 | 293.7 |
[M+HCOO]- | 1129.5099 | 321.7 |
[M+CH3COO]- | 1143.5256 | 323.3 |
[M+Na-2H]- | 1105.4864 | 341.2 |
[M]+ | 1084.5112 | 344.1 |
[M]- | 1084.5122 | 344.1 |
Literature stripe
Patent stripe
No patent data available for this compound.