CID 3012181

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-(1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C50H74N8O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C50H74N8O10/c1-32(2)27-39(47(64)55-38(46(52)63)28-34-21-15-14-16-22-34)56-49(66)45(33(3)59)58-44(62)26-18-13-11-9-7-5-4-6-8-10-12-17-25-43(61)54-40(30-42(51)60)48(65)57-41(50(67)68)29-35-31-53-37-24-20-19-23-36(35)37/h14-16,19-24,31-33,38-41,45,53,59H,4-13,17-18,25-30H2,1-3H3,(H2,51,60)(H2,52,63)(H,54,61)(H,55,64)(H,56,66)(H,57,65)(H,58,62)(H,67,68)/t33?,38-,39-,40-,41-,45-/m0/s1
InChIKey
CGCFCRWWMAJYJM-XEAPTASUSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

946.5528 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.56008 302.8
[M+Na]+ 969.54202 301.8
[M-H]- 945.54552 308.3
[M+NH4]+ 964.58662 305.7
[M+K]+ 985.51596 298.9
[M+H-H2O]+ 929.55006 278.3
[M+HCOO]- 991.55100 305.3
[M+CH3COO]- 1005.5667 307.1
[M+Na-2H]- 967.52747 336.5
[M]+ 946.55225 345.7
[M]- 946.55335 345.7
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.