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]+ 791.416026 285.8
[M+Na]+ 813.397968 287.5
[M-H]- 789.401474 284.0
[M+NH4]+ 808.442573 272.3
[M+K]+ 829.371908 280.6
[M+H-H2O]+ 773.406010 280.4
[M+HCOO]- 835.406951 277.7
[M+CH3COO]- 849.422601 287.5
[M+Na-2H]- 811.383416 269.4
[M]+ 790.40820142 285.5
[M]- 790.40929858 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

literature stripe

Patent stripe

No patent data available for this compound.