CID 5273288

Ethyl (2s)-2-[[(2s)-5-amino-2-[[(2s)-2-[[(2s)-2-[[(2s,4s)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoate

Structural Information

Molecular Formula
C47H85N7O10
SMILES
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)OCC)O
InChI
InChI=1S/C47H85N7O10/c1-11-13-14-15-16-17-18-19-20-21-22-23-39(57)53-47(9,10)46(63)54-29-33(55)28-37(54)43(60)50-35(26-30(3)4)42(59)52-40(32(7)8)44(61)49-34(24-25-38(48)56)41(58)51-36(27-31(5)6)45(62)64-12-2/h30-37,40,55H,11-29H2,1-10H3,(H2,48,56)(H,49,61)(H,50,60)(H,51,58)(H,52,59)(H,53,57)/t33-,34-,35-,36-,37-,40-/m0/s1
InChIKey
KDTRJYJHDUESED-KOMDZNNPSA-N
Compound name
ethyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

907.6358 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.64308 291.9
[M+Na]+ 930.62502 289.6
[M-H]- 906.62852 296.6
[M+NH4]+ 925.66962 293.8
[M+K]+ 946.59896 283.9
[M+H-H2O]+ 890.63306 270.0
[M+HCOO]- 952.63400 293.9
[M+CH3COO]- 966.64965 331.5
[M+Na-2H]- 928.61047 326.3
[M]+ 907.63525 325.8
[M]- 907.63635 325.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.