CID 6437353

Akos030213216

Structural Information

Molecular Formula
C29H38O8
SMILES
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=C/C(=O)O[C@H]4[C@]3([C@]5(CO5)C(C4)O2)C)[C@@H](C)O)\C
InChI
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6+,19-14+/t20-,21-,22-,23-,24?,27-,28-,29+/m1/s1
InChIKey
KEEQQEKLEZRLDS-RTBMYNKTSA-N
Compound name
(3R,8R,12E,17R,18E,20E,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

342
Patents

514.25665 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.26393 207.2
[M+Na]+ 537.24587 218.4
[M+NH4]+ 532.29047 216.7
[M+K]+ 553.21981 212.8
[M-H]- 513.24937 223.2
[M+Na-2H]- 535.23132 211.4
[M]+ 514.25610 214.8
[M]- 514.25720 214.8
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

No patent data available for this compound.