CID 487423

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

Structural Information

Molecular Formula
C46H66N6O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C46H66N6O9/c1-31(2)26-36(43(56)52-39(46(60)61)28-33-30-48-35-23-19-18-22-34(33)35)49-41(54)24-16-11-9-7-5-3-4-6-8-10-12-17-25-42(55)50-37(29-40(47)53)44(57)51-38(45(58)59)27-32-20-14-13-15-21-32/h13-15,18-23,30-31,36-39,48H,3-12,16-17,24-29H2,1-2H3,(H2,47,53)(H,49,54)(H,50,55)(H,51,57)(H,52,56)(H,58,59)(H,60,61)/t36-,37-,38-,39-/m0/s1
InChIKey
KVZDKJAWZVBSTO-GTKRZRNESA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-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

846.48914 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.49642 282.4
[M+Na]+ 869.47836 284.0
[M-H]- 845.48186 286.3
[M+NH4]+ 864.52296 285.6
[M+K]+ 885.45230 279.1
[M+H-H2O]+ 829.48640 259.4
[M+HCOO]- 891.48734 285.9
[M+CH3COO]- 905.50299 313.8
[M+Na-2H]- 867.46381 311.1
[M]+ 846.48859 322.3
[M]- 846.48969 322.3
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.