CID 15839569

Schembl991524

Structural Information

Molecular Formula
C28H46O7
SMILES
CC(C)C(C)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O
InChI
InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)22-7-8-28(35)17-11-18(29)16-10-19(30)20(31)12-25(16,4)24(17)21(32)13-26(22,28)5/h11,14-16,19-24,30-35H,7-10,12-13H2,1-6H3/t15?,16-,19+,20-,21+,22-,23+,24+,25-,26+,27+,28+/m0/s1
InChIKey
SNXLRGKKELEIRO-KXQFVTLTSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5,6-dimethylheptan-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

32
Patents

494.32434 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.33162 220.4
[M+Na]+ 517.31356 221.9
[M-H]- 493.31706 215.9
[M+NH4]+ 512.35816 234.3
[M+K]+ 533.28750 218.7
[M+H-H2O]+ 477.32160 219.5
[M+HCOO]- 539.32254 215.0
[M+CH3COO]- 553.33819 236.1
[M+Na-2H]- 515.29901 216.2
[M]+ 494.32379 215.1
[M]- 494.32489 215.1
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