CID 5352030

Nsc269753

Structural Information

Molecular Formula
C29H40O10
SMILES
CC1CC(=O)OC[C@]23C[C@@H](C(=C[C@H]2O[C@@H]4C[C@H]([C@]3([C@@]45CO5)C)OC(=O)/C=C\C=C\C(OCC1O)C(C)O)C)O
InChI
InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5+,8-6-/t17?,18?,19-,20?,21?,22+,23+,24+,27+,28+,29+/m0/s1
InChIKey
PYYBXMVTBWYBDY-QOOAFILCSA-N
Compound name
(1R,3R,6S,8R,18E,20Z,24R,25S,26R)-6,14-dihydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

548.26215 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26943 212.1
[M+Na]+ 571.25137 217.0
[M-H]- 547.25487 217.9
[M+NH4]+ 566.29597 212.2
[M+K]+ 587.22531 223.7
[M+H-H2O]+ 531.25941 213.8
[M+HCOO]- 593.26035 207.2
[M+CH3COO]- 607.27600 216.9
[M+Na-2H]- 569.23682 212.2
[M]+ 548.26160 215.3
[M]- 548.26270 215.3
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

patents stripe