CID 12304990

Lemmasterone

Structural Information

Molecular Formula
C29H48O7
SMILES
CC[C@@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O
InChI
InChI=1S/C29H48O7/c1-7-16(25(2,3)34)12-24(33)28(6,35)23-9-11-29(36)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)8-10-27(23,29)5/h13,16-17,19,21-24,31-36H,7-12,14-15H2,1-6H3/t16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey
CIQDSODCPIIBBH-VFCLXSBCSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-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

0
Patents

508.34 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.34728 225.1
[M+Na]+ 531.32922 225.8
[M-H]- 507.33272 220.1
[M+NH4]+ 526.37382 238.2
[M+K]+ 547.30316 222.5
[M+H-H2O]+ 491.33726 224.2
[M+HCOO]- 553.33820 218.8
[M+CH3COO]- 567.35385 237.0
[M+Na-2H]- 529.31467 224.0
[M]+ 508.33945 219.9
[M]- 508.34055 219.9
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.