CID 15839567

Schembl990362

Structural Information

Molecular Formula
C28H46O8
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)O
InChI
InChI=1S/C28H46O8/c1-14(2)26(5,34)13-22(33)27(6,35)21-7-8-28(36)16-10-17(29)15-9-18(30)19(31)11-24(15,3)23(16)20(32)12-25(21,28)4/h10,14-15,18-23,30-36H,7-9,11-13H2,1-6H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
InChIKey
FWHGDMDGGPTQCK-RADOCEPBSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-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

25
Patents

510.31927 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.32655 222.9
[M+Na]+ 533.30849 224.2
[M-H]- 509.31199 217.1
[M+NH4]+ 528.35309 235.5
[M+K]+ 549.28243 221.7
[M+H-H2O]+ 493.31653 223.0
[M+HCOO]- 555.31747 215.6
[M+CH3COO]- 569.33312 236.5
[M+Na-2H]- 531.29394 222.3
[M]+ 510.31872 217.9
[M]- 510.31982 217.9
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

patents stripe