CID 11970273

Ergokonin a

Structural Information

Molecular Formula
C34H53NO10S
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3[C@H](CC[C@]12C(=O)O)[C@]4(CC[C@@H](CC45C([C@@H]3O)O5)OC(=O)[C@H]([C@H](C(C)C)OS(=O)(=O)O)N)C
InChI
InChI=1S/C34H53NO10S/c1-17(2)19(5)8-9-20(6)22-10-11-24-25-23(13-15-33(22,24)31(38)39)32(7)14-12-21(16-34(32)29(44-34)27(25)36)43-30(37)26(35)28(18(3)4)45-46(40,41)42/h8-9,17-23,26-29,36H,10-16,35H2,1-7H3,(H,38,39)(H,40,41,42)/b9-8+/t19-,20+,21-,22+,23-,26-,27+,28-,29?,32+,33-,34?/m0/s1
InChIKey
ISIMKBKTIVYXIT-AHCWSWCOSA-N
Compound name
(1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

667.339 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34628 231.5
[M+Na]+ 690.32822 227.8
[M-H]- 666.33172 228.9
[M+NH4]+ 685.37282 233.2
[M+K]+ 706.30216 230.6
[M+H-H2O]+ 650.33626 234.2
[M+HCOO]- 712.33720 219.0
[M+CH3COO]- 726.35285 271.3
[M+Na-2H]- 688.31367 246.2
[M]+ 667.33845 244.0
[M]- 667.33955 244.0
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

patents stripe