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 212.4
[M+Na]+ 571.25137 221.5
[M+NH4]+ 566.29597 220.2
[M+K]+ 587.22531 218.1
[M-H]- 547.25487 226.8
[M+Na-2H]- 569.23682 214.1
[M]+ 548.26160 219.0
[M]- 548.26270 219.0
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