CID 44191572

Chembl1214514

Structural Information

Molecular Formula
C39H60O15
SMILES
C[C@H](CC(=O)CC(C)C)C1=C(C(=O)[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O
InChI
InChI=1S/C39H60O15/c1-16(2)12-19(41)13-17(3)24-27(43)28(44)25-21-7-6-18-14-20(8-10-38(18,4)22(21)9-11-39(24,25)5)51-37-34(31(47)30(46)33(53-37)35(49)50)54-36-32(48)29(45)26(42)23(15-40)52-36/h16-18,20-23,25-26,29-34,36-37,40,42-43,45-48H,6-15H2,1-5H3,(H,49,50)/t17-,18+,20+,21-,22+,23-,25+,26-,29+,30+,31+,32-,33+,34-,36+,37-,38+,39-/m1/s1
InChIKey
NJQZTTWLTPKJRF-DPCHOMEHSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.39325 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.40053 269.2
[M+Na]+ 791.38247 269.9
[M-H]- 767.38597 266.7
[M+NH4]+ 786.42707 269.8
[M+K]+ 807.35641 267.5
[M+H-H2O]+ 751.39051 258.7
[M+HCOO]- 813.39145 271.0
[M+CH3COO]- 827.40710 274.3
[M+Na-2H]- 789.36792 291.6
[M]+ 768.39270 276.5
[M]- 768.39380 276.5
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

No patent data available for this compound.