CID 129900821
(2r)-2-[[(2s)-2-[[(2r)-2-[[(2s)-2-[[(2r)-6-amino-2-[[(2s)-2-[[(2r)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-n-[(1s)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]pentanediamide
Structural Information
- Molecular Formula
- C46H82N20O10S
- SMILES
- C[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)N
- InChI
- InChI=1S/C46H82N20O10S/c1-25(60-38(71)28(48)8-5-20-57-44(51)52)37(70)61-29(9-3-4-19-47)39(72)62-30(10-6-21-58-45(53)54)40(73)63-31(11-7-22-59-46(55)56)41(74)65-33(18-23-77-2)43(76)64-32(16-17-35(49)68)42(75)66-34(36(50)69)24-26-12-14-27(67)15-13-26/h12-15,25,28-34,67H,3-11,16-24,47-48H2,1-2H3,(H2,49,68)(H2,50,69)(H,60,71)(H,61,70)(H,62,72)(H,63,73)(H,64,76)(H,65,74)(H,66,75)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t25-,28+,29+,30-,31+,32+,33-,34-/m0/s1
- InChIKey
- PLFXXFKURNXLNU-VCUKSNFASA-N
- Compound name
- (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pentanediamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1107.6317 | 309.0 |
| [M+Na]+ | 1129.6136 | 297.8 |
| [M-H]- | 1105.6171 | 313.0 |
| [M+NH4]+ | 1124.6582 | 307.6 |
| [M+K]+ | 1145.5876 | 305.2 |
| [M+H-H2O]+ | 1089.6217 | 286.0 |
| [M+HCOO]- | 1151.6226 | 306.0 |
| [M+CH3COO]- | 1165.6383 | 306.7 |
| [M+Na-2H]- | 1127.5991 | 358.8 |
| [M]+ | 1106.6239 | 330.9 |
| [M]- | 1106.6249 | 330.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.