CID 156581939

Kakeromamide b

Structural Information

Molecular Formula
C42H58N6O7S
SMILES
CCCCC[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)CC3=CC=C(C=C3)OC)C)CC4=CC=C(C=C4)OC)C)C(C)C)C
InChI
InChI=1S/C42H58N6O7S/c1-10-11-12-13-32-26(4)37(49)46-36(25(2)3)42(53)48(7)35(23-29-16-20-31(55-9)21-17-29)41(52)47(6)34(22-28-14-18-30(54-8)19-15-28)39(51)43-27(5)40-45-33(24-56-40)38(50)44-32/h14-21,24-27,32,34-36H,10-13,22-23H2,1-9H3,(H,43,51)(H,44,50)(H,46,49)/t26-,27-,32+,34-,35-,36-/m0/s1
InChIKey
ZOYLNELAQXQVCJ-LTJUQBBISA-N
Compound name
(2S,5S,8S,11S,14S,15R)-5,8-bis[(4-methoxyphenyl)methyl]-2,6,9,14-tetramethyl-15-pentyl-11-propan-2-yl-20-thia-3,6,9,12,16,21-hexazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.40875 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.41603 285.8
[M+Na]+ 813.39797 287.5
[M-H]- 789.40147 284.0
[M+NH4]+ 808.44257 272.3
[M+K]+ 829.37191 280.6
[M+H-H2O]+ 773.40601 280.4
[M+HCOO]- 835.40695 277.7
[M+CH3COO]- 849.42260 287.5
[M+Na-2H]- 811.38342 269.4
[M]+ 790.40820 285.5
[M]- 790.40930 285.5
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.