CID 99601999

26312-91-4

Structural Information

Molecular Formula
C27H40O11
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C27H40O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,18-22,24,28,31-33,36H,3-11H2,1-2H3,(H,34,35)/t12-,13-,14+,15+,18-,19+,20+,21-,22+,24-,25+,26+,27+/m1/s1
InChIKey
QUOCEDQXFGCYTL-WPIYVXEUSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2571 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26438 221.3
[M+Na]+ 563.24632 221.8
[M-H]- 539.24982 219.9
[M+NH4]+ 558.29092 230.9
[M+K]+ 579.22026 221.2
[M+H-H2O]+ 523.25436 218.2
[M+HCOO]- 585.25530 214.1
[M+CH3COO]- 599.27095 243.2
[M+Na-2H]- 561.23177 217.2
[M]+ 540.25655 215.3
[M]- 540.25765 215.3
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

No patent data available for this compound.