CID 70684796

Chembl2087537

Structural Information

Molecular Formula
C30H48O8
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C)O
InChI
InChI=1S/C30H48O8/c1-25(2,35)11-10-22-29(7,38-26(3,4)37-22)21-9-13-30(36)17-14-19(31)18-15-20(32)23(33)24(34)28(18,6)16(17)8-12-27(21,30)5/h14,16,18,20-24,32-36H,8-13,15H2,1-7H3/t16-,18-,20+,21-,22+,23+,24+,27+,28+,29+,30+/m0/s1
InChIKey
HJVDUXDOWYFHPW-VDDNSLTKSA-N
Compound name
(1S,2R,3R,5R,9R,10R,13R,14S,17S)-1,2,3,14-tetrahydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.3349 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.34218 223.0
[M+Na]+ 559.32412 228.6
[M-H]- 535.32762 225.2
[M+NH4]+ 554.36872 239.3
[M+K]+ 575.29806 226.2
[M+H-H2O]+ 519.33216 222.6
[M+HCOO]- 581.33310 219.2
[M+CH3COO]- 595.34875 243.3
[M+Na-2H]- 557.30957 223.7
[M]+ 536.33435 222.8
[M]- 536.33545 222.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.