CID 5317650

18-[(4-hydroxyphenyl)methyl]-9-methyl-6,12-bis(2-methylpropyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone

Structural Information

Molecular Formula
C41H64N8O9
SMILES
CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)CC3=CC=C(C=C3)O)C(C)C)CC(C)C
InChI
InChI=1S/C41H64N8O9/c1-21(2)17-28-36(53)43-25(9)35(52)45-29(18-22(3)4)37(54)48-34(24(7)8)41(58)49-16-10-11-31(49)39(56)42-20-32(51)44-30(19-26-12-14-27(50)15-13-26)38(55)47-33(23(5)6)40(57)46-28/h12-15,21-25,28-31,33-34,50H,10-11,16-20H2,1-9H3,(H,42,56)(H,43,53)(H,44,51)(H,45,52)(H,46,57)(H,47,55)(H,48,54)
InChIKey
DDWIRDHTZAQZIO-UHFFFAOYSA-N
Compound name
18-[(4-hydroxyphenyl)methyl]-9-methyl-6,12-bis(2-methylpropyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.4796 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.48688 282.9
[M+Na]+ 835.46882 287.3
[M+NH4]+ 830.51342 285.3
[M+K]+ 851.44276 286.0
[M-H]- 811.47232 279.7
[M+Na-2H]- 833.45427 292.1
[M]+ 812.47905 284.0
[M]- 812.48015 284.0
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.