CID 5482749

Chembl38501

Structural Information

Molecular Formula
C48H74N4O10
SMILES
CCCC[C@H](CC(C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)(CO)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C48H74N4O10/c1-9-11-23-36(42(54)49-38(25-32(3)4)44(56)51-40(46(58)61-7)27-34-19-15-13-16-20-34)29-48(60,31-53)30-37(24-12-10-2)43(55)50-39(26-33(5)6)45(57)52-41(47(59)62-8)28-35-21-17-14-18-22-35/h13-22,32-33,36-41,53,60H,9-12,23-31H2,1-8H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t36-,37-,38+,39+,40+,41+/m1/s1
InChIKey
NNWWTCRJLPVGFP-CPIGRZJLSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,6R)-2-butyl-4-hydroxy-4-(hydroxymethyl)-6-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]decanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.54047 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.54775 263.4
[M+Na]+ 889.52969 278.2
[M-H]- 865.53319 278.6
[M+NH4]+ 884.57429 282.5
[M+K]+ 905.50363 278.3
[M+H-H2O]+ 849.53773 266.3
[M+HCOO]- 911.53867 241.0
[M+CH3COO]- 925.55432 316.5
[M+Na-2H]- 887.51514 317.6
[M]+ 866.53992 260.2
[M]- 866.54102 260.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.