CID 5742862

Methyl (2s)-3-(1,3-dimethylimidazol-1-ium-4-yl)-2-[[(2s)-3-(4-hydroxyphenyl)-2-[[(2s)-2-[[(2s)-3-methyl-2-[[(2s)-2-[[(2r)-3-sulfanyl-2-(tetradecanoylamino)propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

Structural Information

Molecular Formula
C46H75N8O9S
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)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](CC2=C[N+](=CN2C)C)C(=O)OC
InChI
InChI=1S/C46H74N8O9S/c1-9-10-11-12-13-14-15-16-17-18-19-20-39(56)49-38(28-64)44(60)47-32(5)42(58)52-40(30(2)3)45(61)48-31(4)41(57)50-36(25-33-21-23-35(55)24-22-33)43(59)51-37(46(62)63-8)26-34-27-53(6)29-54(34)7/h21-24,27,29-32,36-38,40H,9-20,25-26,28H2,1-8H3,(H7-,47,48,49,50,51,52,55,56,57,58,59,60,61,64)/p+1/t31-,32-,36-,37-,38-,40-/m0/s1
InChIKey
LAIWQZVYOXRMAY-NXZOEQTQSA-O
Compound name
methyl (2S)-3-(1,3-dimethylimidazol-1-ium-4-yl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2R)-3-sulfanyl-2-(tetradecanoylamino)propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

915.5378 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.54508 298.9
[M+Na]+ 938.52702 302.6
[M-H]- 914.53052 303.1
[M+NH4]+ 933.57162 303.6
[M+K]+ 954.50096 293.4
[M+H-H2O]+ 898.53506 278.5
[M+HCOO]- 960.53600 303.4
[M+CH3COO]- 974.55165 320.1
[M+Na-2H]- 936.51247 332.0
[M]+ 915.53725 354.9
[M]- 915.53835 354.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.