CID 487422

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

Structural Information

Molecular Formula
C50H73N7O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](C(C)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/C50H73N7O11/c1-32(2)27-38(46(62)56-41(50(67)68)29-35-31-52-37-24-20-19-23-36(35)37)54-48(64)45(33(3)58)57-44(61)26-18-13-11-9-7-5-4-6-8-10-12-17-25-43(60)53-39(30-42(51)59)47(63)55-40(49(65)66)28-34-21-15-14-16-22-34/h14-16,19-24,31-33,38-41,45,52,58H,4-13,17-18,25-30H2,1-3H3,(H2,51,59)(H,53,60)(H,54,64)(H,55,63)(H,56,62)(H,57,61)(H,65,66)(H,67,68)/t33?,38-,39-,40-,41-,45-/m0/s1
InChIKey
FNEVSJQUJPEKBT-XEAPTASUSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-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

947.5368 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.54408 299.9
[M+Na]+ 970.52602 299.0
[M-H]- 946.52952 305.6
[M+NH4]+ 965.57062 302.8
[M+K]+ 986.49996 295.1
[M+H-H2O]+ 930.53406 275.5
[M+HCOO]- 992.53500 302.5
[M+CH3COO]- 1006.5507 304.5
[M+Na-2H]- 968.51147 332.1
[M]+ 947.53625 341.1
[M]- 947.53735 341.1
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.