CID 101514325

Schembl26642866

Structural Information

Molecular Formula
C33H54O10
SMILES
C[C@@H]([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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)[C@@H](CCC(C)C)O
InChI
InChI=1S/C33H54O10/c1-16(2)6-7-22(35)17(3)18-9-11-33(41)20-12-23(36)21-13-25(42-30-29(40)28(39)27(38)26(15-34)43-30)24(37)14-31(21,4)19(20)8-10-32(18,33)5/h12,16-19,21-22,24-30,34-35,37-41H,6-11,13-15H2,1-5H3/t17-,18+,19-,21-,22+,24-,25+,26+,27+,28-,29+,30+,31+,32+,33+/m0/s1
InChIKey
KSVDOOUCTHBNRK-VDGSSMFWSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17R)-2,14-dihydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

610.3717 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.37898 244.3
[M+Na]+ 633.36092 242.9
[M-H]- 609.36442 241.1
[M+NH4]+ 628.40552 250.9
[M+K]+ 649.33486 242.3
[M+H-H2O]+ 593.36896 241.5
[M+HCOO]- 655.36990 233.5
[M+CH3COO]- 669.38555 258.6
[M+Na-2H]- 631.34637 260.3
[M]+ 610.37115 239.5
[M]- 610.37225 239.5
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

patents stripe