CID 5467447

(-)-agelasidine d

Structural Information

Molecular Formula
C23H41N3O3S
SMILES
CC1CCC=C(C1(C)CC/C(=C/CC/C(=C/CS(=O)(=O)CCN=C(N)N)/CO)/C)C
InChI
InChI=1S/C23H41N3O3S/c1-18(11-13-23(4)19(2)8-6-9-20(23)3)7-5-10-21(17-27)12-15-30(28,29)16-14-26-22(24)25/h7-8,12,20,27H,5-6,9-11,13-17H2,1-4H3,(H4,24,25,26)/b18-7+,21-12-
InChIKey
ZWSGURSNDHDWDQ-KBOAAGPKSA-N
Compound name
2-[2-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]sulfonylethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.28687 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.29415 207.9
[M+Na]+ 462.27609 207.7
[M-H]- 438.27959 207.5
[M+NH4]+ 457.32069 218.0
[M+K]+ 478.25003 202.6
[M+H-H2O]+ 422.28413 201.1
[M+HCOO]- 484.28507 217.9
[M+CH3COO]- 498.30072 236.8
[M+Na-2H]- 460.26154 202.5
[M]+ 439.28632 207.1
[M]- 439.28742 207.1
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.