CID 5277566

(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]-2-cyclohexyl-acetic acid

Structural Information

Molecular Formula
C43H70N6O8
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](C2CCCCC2)C(=O)O
InChI
InChI=1S/C43H70N6O8/c1-3-30(2)38(42(55)47-33(40(45)53)28-31-22-16-14-17-23-31)48-37(52)27-21-13-11-9-7-5-4-6-8-10-12-20-26-36(51)46-34(29-35(44)50)41(54)49-39(43(56)57)32-24-18-15-19-25-32/h14,16-17,22-23,30,32-34,38-39H,3-13,15,18-21,24-29H2,1-2H3,(H2,44,50)(H2,45,53)(H,46,51)(H,47,55)(H,48,52)(H,49,54)(H,56,57)/t30?,33-,34-,38-,39-/m0/s1
InChIKey
KDNIZXGXDHDHJY-VRHGYGRISA-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]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.5255 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.53278 279.6
[M+Na]+ 821.51472 278.8
[M-H]- 797.51822 268.1
[M+NH4]+ 816.55932 264.9
[M+K]+ 837.48866 273.7
[M+H-H2O]+ 781.52276 257.0
[M+HCOO]- 843.52370 234.1
[M+CH3COO]- 857.53935 312.9
[M+Na-2H]- 819.50017 316.2
[M]+ 798.52495 315.8
[M]- 798.52605 315.8
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.