CID 3012155

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

Structural Information

Molecular Formula
C49H74N8O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCC(=O)N)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/C49H74N8O10/c1-33(2)29-38(47(64)55-37(45(52)62)30-34-21-15-13-16-22-34)56-46(63)36(27-28-41(50)58)53-43(60)25-19-11-9-7-5-3-4-6-8-10-12-20-26-44(61)54-39(32-42(51)59)48(65)57-40(49(66)67)31-35-23-17-14-18-24-35/h13-18,21-24,33,36-40H,3-12,19-20,25-32H2,1-2H3,(H2,50,58)(H2,51,59)(H2,52,62)(H,53,60)(H,54,61)(H,55,64)(H,56,63)(H,57,65)(H,66,67)/t36-,37-,38-,39-,40-/m0/s1
InChIKey
KOQJMBNBPIAQKO-HECCNADXSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-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

934.5528 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.56008 303.7
[M+Na]+ 957.54202 301.4
[M-H]- 933.54552 309.2
[M+NH4]+ 952.58662 306.1
[M+K]+ 973.51596 296.6
[M+H-H2O]+ 917.55006 279.4
[M+HCOO]- 979.55100 305.8
[M+CH3COO]- 993.56665 338.6
[M+Na-2H]- 955.52747 344.2
[M]+ 934.55225 345.3
[M]- 934.55335 345.3
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.