CID 3012140

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

Structural Information

Molecular Formula
C51H71N7O11
SMILES
CC([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C51H71N7O11/c1-34(59)46(50(67)56-40(31-37-26-28-38(60)29-27-37)48(65)55-39(47(53)64)30-35-20-14-12-15-21-35)58-45(63)25-19-11-9-7-5-3-2-4-6-8-10-18-24-44(62)54-41(33-43(52)61)49(66)57-42(51(68)69)32-36-22-16-13-17-23-36/h12-17,20-23,26-29,34,39-42,46,59-60H,2-11,18-19,24-25,30-33H2,1H3,(H2,52,61)(H2,53,64)(H,54,62)(H,55,65)(H,56,67)(H,57,66)(H,58,63)(H,68,69)/t34?,39-,40-,41-,42-,46-/m0/s1
InChIKey
RDJIJFAFEAAUQW-MWCHBPHESA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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

957.5212 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.52848 305.1
[M+Na]+ 980.51042 304.4
[M-H]- 956.51392 311.1
[M+NH4]+ 975.55502 308.1
[M+K]+ 996.48436 298.7
[M+H-H2O]+ 940.51846 280.0
[M+HCOO]- 1002.5194 307.7
[M+CH3COO]- 1016.5351 309.6
[M+Na-2H]- 978.49587 343.9
[M]+ 957.52065 346.9
[M]- 957.52175 346.9
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.