CID 131634203

Miotoxin c

Structural Information

Molecular Formula
C31H42O11
SMILES
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)CC(C(CO[C@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@@H](C)OC(=O)C)O)(C)O
InChI
InChI=1S/C31H42O11/c1-18-10-11-30-16-38-27(35)14-28(4,36)22(33)15-37-21(19(2)40-20(3)32)8-6-7-9-26(34)42-23-13-25(41-24(30)12-18)31(17-39-31)29(23,30)5/h6-9,12,19,21-25,33,36H,10-11,13-17H2,1-5H3/b8-6+,9-7-/t19-,21-,22?,23-,24-,25-,28?,29-,30-,31+/m1/s1
InChIKey
FVICMOOJTXCWJF-KZCYGPEDSA-N
Compound name
[(1R)-1-[(1R,3R,8R,17R,18E,20Z,24R,25S,26S)-13,14-dihydroxy-5,13,25-trimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-17-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2727 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27998 218.3
[M+Na]+ 613.26192 222.6
[M-H]- 589.26542 224.7
[M+NH4]+ 608.30652 218.8
[M+K]+ 629.23586 231.5
[M+H-H2O]+ 573.26996 220.5
[M+HCOO]- 635.27090 213.2
[M+CH3COO]- 649.28655 248.6
[M+Na-2H]- 611.24737 219.5
[M]+ 590.27215 224.1
[M]- 590.27325 224.1
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.