CID 3013484
Nh2-glu-ser-leu-ala-leu-tyr-lys-ser-leu-gln-cooh
Structural Information
- Molecular Formula
- C52H86N12O17
- SMILES
- C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)N
- InChI
- InChI=1S/C52H86N12O17/c1-26(2)20-35(60-50(78)39(24-65)63-44(72)32(54)15-18-42(69)70)46(74)56-29(7)43(71)59-36(21-27(3)4)48(76)62-38(23-30-11-13-31(67)14-12-30)49(77)57-33(10-8-9-19-53)45(73)64-40(25-66)51(79)61-37(22-28(5)6)47(75)58-34(52(80)81)16-17-41(55)68/h11-14,26-29,32-40,65-67H,8-10,15-25,53-54H2,1-7H3,(H2,55,68)(H,56,74)(H,57,77)(H,58,75)(H,59,71)(H,60,78)(H,61,79)(H,62,76)(H,63,72)(H,64,73)(H,69,70)(H,80,81)/t29-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
- InChIKey
- QHRLBJRAHHQYNE-JDEXMCKMSA-N
- Compound name
- (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1151.6307 | 337.9 |
[M+Na]+ | 1173.6126 | 324.2 |
[M-H]- | 1149.6161 | 346.3 |
[M+NH4]+ | 1168.6572 | 336.0 |
[M+K]+ | 1189.5866 | 325.2 |
[M+H-H2O]+ | 1133.6207 | 310.5 |
[M+HCOO]- | 1195.6216 | 334.4 |
[M+CH3COO]- | 1209.6373 | 334.9 |
[M+Na-2H]- | 1171.5981 | 383.1 |
[M]+ | 1150.6229 | 357.1 |
[M]- | 1150.6239 | 357.1 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.