CID 146683891

Kakeromamide a

Structural Information

Molecular Formula
C42H58N6O7S
SMILES
CCCC1C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)NC(C2=NC(=CS2)C(=O)N1)C(C)C)CC3=CC=C(C=C3)OC)C)CC4=CC=C(C=C4)OC)C)C(C)C)C
InChI
InChI=1S/C42H58N6O7S/c1-11-12-31-26(6)37(49)46-36(25(4)5)42(53)48(8)34(22-28-15-19-30(55-10)20-16-28)41(52)47(7)33(21-27-13-17-29(54-9)18-14-27)39(51)45-35(24(2)3)40-44-32(23-56-40)38(50)43-31/h13-20,23-26,31,33-36H,11-12,21-22H2,1-10H3,(H,43,50)(H,45,51)(H,46,49)
InChIKey
KLPNJQKYFZVGOK-UHFFFAOYSA-N
Compound name
5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-2,11-di(propan-2-yl)-15-propyl-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

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.41603 283.8
[M+Na]+ 813.39797 285.1
[M-H]- 789.40147 282.1
[M+NH4]+ 808.44257 270.2
[M+K]+ 829.37191 278.9
[M+H-H2O]+ 773.40601 279.0
[M+HCOO]- 835.40695 274.8
[M+CH3COO]- 849.42260 288.4
[M+Na-2H]- 811.38342 278.3
[M]+ 790.40820 283.1
[M]- 790.40930 283.1
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.