CID 11693850
Sp-10
Structural Information
- Molecular Formula
- C56H94N14O20S
- SMILES
- CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N
- InChI
- InChI=1S/C56H94N14O20S/c1-9-27(4)42(53(86)67-41(26(2)3)52(85)60-28(5)45(78)64-37(22-31-13-15-32(76)16-14-31)49(82)70-44(30(7)75)54(87)63-36(56(89)90)19-21-91-8)68-51(84)39(25-73)65-47(80)34(12-10-11-20-57)61-48(81)35(17-18-40(59)77)62-50(83)38(24-72)66-55(88)43(29(6)74)69-46(79)33(58)23-71/h13-16,26-30,33-39,41-44,71-76H,9-12,17-25,57-58H2,1-8H3,(H2,59,77)(H,60,85)(H,61,81)(H,62,83)(H,63,87)(H,64,78)(H,65,80)(H,66,88)(H,67,86)(H,68,84)(H,69,79)(H,70,82)(H,89,90)/t27-,28-,29+,30+,33-,34-,35-,36-,37-,38-,39-,41-,42-,43-,44-/m0/s1
- InChIKey
- RBLTWUZIFRZOSV-SQWMWQRLSA-N
- Compound name
- (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1315.656176 | 369.1 |
| [M+Na]+ | 1337.638118 | 352.7 |
| [M-H]- | 1313.641624 | 378.3 |
| [M+NH4]+ | 1332.682723 | 365.5 |
| [M+K]+ | 1353.612058 | 354.8 |
| [M+H-H2O]+ | 1297.646160 | 340.5 |
| [M+HCOO]- | 1359.647101 | 362.8 |
| [M+CH3COO]- | 1373.662751 | 362.3 |
| [M+Na-2H]- | 1335.623566 | 412.7 |
| [M]+ | 1314.64835142 | 375.7 |
| [M]- | 1314.64944858 | 375.7 |
Literature stripe
Patent stripe
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