CID 479495

3,11-dioxo-18,22-cycloergosta-4,6,8(14)-triene-5beta,9beta,23s-triol

Structural Information

Molecular Formula
C28H40O5
SMILES
C[C@H]1[C@H]2CCC3=C4C=C[C@@]5(CC(=O)CC[C@@]5([C@@]4(C(=O)CC23C[C@H]1[C@H]([C@H](C)C(C)C)O)O)C)O
InChI
InChI=1S/C28H40O5/c1-15(2)16(3)24(31)19-13-26-14-23(30)28(33)22(21(26)7-6-20(26)17(19)4)9-11-27(32)12-18(29)8-10-25(27,28)5/h9,11,15-17,19-20,24,31-33H,6-8,10,12-14H2,1-5H3/t16-,17-,19-,20-,24+,25+,26?,27+,28-/m1/s1
InChIKey
WFVBCGMGZQZOAE-QJHBJTLGSA-N
Compound name
(5R,6S,7R,12S,13S,18R)-12,18-dihydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-11,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

456.28757 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29485 213.0
[M+Na]+ 479.27679 217.4
[M-H]- 455.28029 214.6
[M+NH4]+ 474.32139 234.3
[M+K]+ 495.25073 211.4
[M+H-H2O]+ 439.28483 209.5
[M+HCOO]- 501.28577 214.4
[M+CH3COO]- 515.30142 232.0
[M+Na-2H]- 477.26224 207.8
[M]+ 456.28702 208.7
[M]- 456.28812 208.7
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