CID 139585135

Ananstrep b

Structural Information

Molecular Formula
C28H46O5
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
InChI
InChI=1S/C28H46O5/c1-17(7-8-18(2)24(3,4)31)20-9-10-21-22-15-23(30)28(33)16-19(29)11-12-26(28,6)27(22,32)14-13-25(20,21)5/h7-8,15,17-21,23,29-33H,9-14,16H2,1-6H3/b8-7+/t17-,18+,19+,20-,21+,23-,25-,26-,27-,28+/m1/s1
InChIKey
GVBUWUSEFGIKOJ-FJCNBWGWSA-N
Compound name
(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.33453 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.34181 217.6
[M+Na]+ 485.32375 220.2
[M-H]- 461.32725 214.3
[M+NH4]+ 480.36835 235.4
[M+K]+ 501.29769 214.7
[M+H-H2O]+ 445.33179 215.3
[M+HCOO]- 507.33273 214.7
[M+CH3COO]- 521.34838 228.5
[M+Na-2H]- 483.30920 215.8
[M]+ 462.33398 211.2
[M]- 462.33508 211.2
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.