CID 5277545

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C47H67N7O8
SMILES
CCC(C)[C@@H](C(=O)N1CC2=C(CC1C(=O)N)C3=CC=CC=C3N2)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C47H67N7O8/c1-3-31(2)43(46(60)54-30-38-34(28-39(54)44(49)58)33-23-19-20-24-35(33)50-38)53-42(57)26-18-13-11-9-7-5-4-6-8-10-12-17-25-41(56)51-36(29-40(48)55)45(59)52-37(47(61)62)27-32-21-15-14-16-22-32/h14-16,19-24,31,36-37,39,43,50H,3-13,17-18,25-30H2,1-2H3,(H2,48,55)(H2,49,58)(H,51,56)(H,52,59)(H,53,57)(H,61,62)/t31?,36-,37-,39?,43-/m0/s1
InChIKey
PRQJPNFGBANZOF-NFJVURSMSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-(3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

857.5051 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.51238 283.3
[M+Na]+ 880.49432 284.9
[M-H]- 856.49782 284.7
[M+NH4]+ 875.53892 285.9
[M+K]+ 896.46826 279.7
[M+H-H2O]+ 840.50236 260.6
[M+HCOO]- 902.50330 286.1
[M+CH3COO]- 916.51895 319.8
[M+Na-2H]- 878.47977 309.3
[M]+ 857.50455 321.7
[M]- 857.50565 321.7
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.