CID 5277569

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-cyclohexyl-propanoic acid

Structural Information

Molecular Formula
C44H72N6O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)O
InChI
InChI=1S/C44H72N6O8/c1-3-31(2)40(43(56)48-34(41(46)54)28-32-22-16-14-17-23-32)50-39(53)27-21-13-11-9-7-5-4-6-8-10-12-20-26-38(52)47-35(30-37(45)51)42(55)49-36(44(57)58)29-33-24-18-15-19-25-33/h14,16-17,22-23,31,33-36,40H,3-13,15,18-21,24-30H2,1-2H3,(H2,45,51)(H2,46,54)(H,47,52)(H,48,56)(H,49,55)(H,50,53)(H,57,58)/t31?,34-,35-,36-,40-/m0/s1
InChIKey
UNZBZBZRPVLCAK-CQSFKFOHSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

812.54114 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.54842 282.4
[M+Na]+ 835.53036 281.5
[M-H]- 811.53386 270.5
[M+NH4]+ 830.57496 267.7
[M+K]+ 851.50430 276.3
[M+H-H2O]+ 795.53840 259.7
[M+HCOO]- 857.53934 236.5
[M+CH3COO]- 871.55499 315.4
[M+Na-2H]- 833.51581 319.0
[M]+ 812.54059 318.5
[M]- 812.54169 318.5
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.