CID 5385029

Nsc375095

Structural Information

Molecular Formula
C28H46O10
SMILES
CCC1CC(C(/C=C/C=C/CC(OC(=O)CC(C(C1OC2C(C(CC(O2)C)(C(=O)C)O)O)OC)O)C)O)C
InChI
InChI=1S/C28H46O10/c1-7-20-13-16(2)21(30)12-10-8-9-11-17(3)36-23(32)14-22(31)25(35-6)24(20)38-27-26(33)28(34,19(5)29)15-18(4)37-27/h8-10,12,16-18,20-22,24-27,30-31,33-34H,7,11,13-15H2,1-6H3/b9-8+,12-10+
InChIKey
IZFPDEQYDFAJRK-CDKJVOIVSA-N
Compound name
(11E,13E)-6-(4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl)oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.3091 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.31638 228.1
[M+Na]+ 565.29832 230.0
[M-H]- 541.30182 229.3
[M+NH4]+ 560.34292 227.5
[M+K]+ 581.27226 231.8
[M+H-H2O]+ 525.30636 226.0
[M+HCOO]- 587.30730 230.6
[M+CH3COO]- 601.32295 240.1
[M+Na-2H]- 563.28377 219.3
[M]+ 542.30855 224.9
[M]- 542.30965 224.9
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.