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]+ 791.416026 283.8
[M+Na]+ 813.397968 285.1
[M-H]- 789.401474 282.1
[M+NH4]+ 808.442573 270.2
[M+K]+ 829.371908 278.9
[M+H-H2O]+ 773.406010 279.0
[M+HCOO]- 835.406951 274.8
[M+CH3COO]- 849.422601 288.4
[M+Na-2H]- 811.383416 278.3
[M]+ 790.40820142 283.1
[M]- 790.40929858 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.