CID 137656563

Chembl4106210

Structural Information

Molecular Formula
C30H42O9
SMILES
CC(CC(=O)CC(CO)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC(C(=O)C4(C)C)O)C)O)C)C
InChI
InChI=1S/C30H42O9/c1-14(7-16(32)8-15(13-31)26(38)39)17-9-22(36)30(6)24-18(33)10-21-27(2,3)25(37)20(35)11-28(21,4)23(24)19(34)12-29(17,30)5/h14-15,17-18,20-21,31,33,35H,7-13H2,1-6H3,(H,38,39)/t14?,15?,17-,18+,20?,21+,28+,29-,30+/m1/s1
InChIKey
BKOSGCGOQWCRKA-DQXAPYKYSA-N
Compound name
6-[(5R,7S,10S,13R,14R,17R)-2,7-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-(hydroxymethyl)-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.2829 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.290176 219.6
[M+Na]+ 569.272118 223.8
[M-H]- 545.275624 217.9
[M+NH4]+ 564.316723 234.4
[M+K]+ 585.246058 221.3
[M+H-H2O]+ 529.280160 219.1
[M+HCOO]- 591.281101 218.0
[M+CH3COO]- 605.296751 250.7
[M+Na-2H]- 567.257566 215.1
[M]+ 546.28235142 220.0
[M]- 546.28344858 220.0
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.