CID 170325766

Schembl26642460

Structural Information

Molecular Formula
C27H42O8
SMILES
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(C(=O)CCC(C)(C)O)O)O)O
InChI
InChI=1S/C27H42O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-20,22,29-31,33-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,22+,24-,25+,26+,27+/m0/s1
InChIKey
UIIGNDUXNWFJEC-RFKQUTSUSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,11,14-tetrahydroxy-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

0
References

1
Patents

494.28796 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.29524 218.4
[M+Na]+ 517.27718 221.1
[M-H]- 493.28068 214.1
[M+NH4]+ 512.32178 232.2
[M+K]+ 533.25112 217.8
[M+H-H2O]+ 477.28522 217.7
[M+HCOO]- 539.28616 214.0
[M+CH3COO]- 553.30181 233.7
[M+Na-2H]- 515.26263 219.4
[M]+ 494.28741 214.5
[M]- 494.28851 214.5
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