CID 3012129

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-2-hydroxy-1-[[(1s)-1-[[(1s)-2-hydroxy-1-(1h-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]propyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C45H70N8O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C45H70N8O11/c1-29(2)23-33(41(58)52-36(45(63)64)25-32-27-47-28-48-32)50-43(60)40(30(3)54)53-39(57)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(56)49-34(26-37(46)55)42(59)51-35(44(61)62)24-31-19-15-14-16-20-31/h14-16,19-20,27-30,33-36,40,54H,4-13,17-18,21-26H2,1-3H3,(H2,46,55)(H,47,48)(H,49,56)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H,61,62)(H,63,64)/t30?,33-,34-,35-,36-,40-/m0/s1
InChIKey
BMKKPUAJDVQKHA-JIXYQQTDSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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

898.5164 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.52368 291.6
[M+Na]+ 921.50562 288.7
[M-H]- 897.50912 294.5
[M+NH4]+ 916.55022 292.8
[M+K]+ 937.47956 284.6
[M+H-H2O]+ 881.51366 266.7
[M+HCOO]- 943.51460 292.7
[M+CH3COO]- 957.53025 321.5
[M+Na-2H]- 919.49107 320.9
[M]+ 898.51585 327.0
[M]- 898.51695 327.0
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.