CID 139590363

Phe+co[lys+val+hty+megly+phe]

Structural Information

Molecular Formula
C43H55N7O9
SMILES
CC(C)C1C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CC3=CC=CC=C3)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C43H55N7O9/c1-27(2)37-40(55)46-33(22-19-28-17-20-31(51)21-18-28)41(56)50(3)26-36(52)45-34(24-29-12-6-4-7-13-29)38(53)44-23-11-10-16-32(39(54)49-37)47-43(59)48-35(42(57)58)25-30-14-8-5-9-15-30/h4-9,12-15,17-18,20-21,27,32-35,37,51H,10-11,16,19,22-26H2,1-3H3,(H,44,53)(H,45,52)(H,46,55)(H,49,54)(H,57,58)(H2,47,48,59)
InChIKey
AUCUVWYLFGPOMT-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.4061 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.41338 280.7
[M+Na]+ 836.39532 285.0
[M-H]- 812.39882 272.6
[M+NH4]+ 831.43992 279.0
[M+K]+ 852.36926 263.3
[M+H-H2O]+ 796.40336 247.7
[M+HCOO]- 858.40430 279.7
[M+CH3COO]- 872.41995 282.5
[M+Na-2H]- 834.38077 290.6
[M]+ 813.40555 298.2
[M]- 813.40665 298.2
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.