CID 3012138

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

Structural Information

Molecular Formula
C51H71N7O10
SMILES
CC([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)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/C51H71N7O10/c1-35(59)46(50(66)56-40(32-37-25-17-13-18-26-37)48(64)55-39(47(53)63)31-36-23-15-12-16-24-36)58-45(62)30-22-11-9-7-5-3-2-4-6-8-10-21-29-44(61)54-41(34-43(52)60)49(65)57-42(51(67)68)33-38-27-19-14-20-28-38/h12-20,23-28,35,39-42,46,59H,2-11,21-22,29-34H2,1H3,(H2,52,60)(H2,53,63)(H,54,61)(H,55,64)(H,56,66)(H,57,65)(H,58,62)(H,67,68)/t35?,39-,40-,41-,42-,46-/m0/s1
InChIKey
MHKVTVNTTLGQRS-UBPOBJPJSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-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

941.52625 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.53353 303.0
[M+Na]+ 964.51547 302.9
[M-H]- 940.51897 309.0
[M+NH4]+ 959.56007 306.3
[M+K]+ 980.48941 296.8
[M+H-H2O]+ 924.52351 277.9
[M+HCOO]- 986.52445 306.0
[M+CH3COO]- 1000.5401 334.5
[M+Na-2H]- 962.50092 341.6
[M]+ 941.52570 347.0
[M]- 941.52680 347.0
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.