CID 131750965

Dtxsid001099496

Structural Information

Molecular Formula
C33H28O9
SMILES
CC1=CC2C3C(C1)(C4=C(C(=O)C3(OC5=C2C(=C6C(=C5)OC7=CC(=CC(=C76)O)CO)C)O)OC8=CC(=CC(=C84)O)CO)C
InChI
InChI=1S/C33H28O9/c1-13-4-17-24-14(2)25-22(40-20-7-15(11-34)5-18(36)26(20)25)9-23(24)42-33(39)30(17)32(3,10-13)28-27-19(37)6-16(12-35)8-21(27)41-29(28)31(33)38/h4-9,17,30,34-37,39H,10-12H2,1-3H3
InChIKey
XVQCWVVYGNETPD-UHFFFAOYSA-N
Compound name
6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.02,14.04,12.05,10.018,26.020,25.027,31]hentriaconta-2(14),3,5,7,9,12,18(26),20,22,24,29-undecaen-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.17334 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.18062 230.2
[M+Na]+ 591.16256 241.2
[M-H]- 567.16606 237.0
[M+NH4]+ 586.20716 241.6
[M+K]+ 607.13650 239.4
[M+H-H2O]+ 551.17060 222.2
[M+HCOO]- 613.17154 231.8
[M+CH3COO]- 627.18719 236.8
[M+Na-2H]- 589.14801 231.5
[M]+ 568.17279 240.4
[M]- 568.17389 240.4
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.