CID 3036982

Dtxsid70974648

Structural Information

Molecular Formula
C26H44O8
SMILES
CC1C[C@H]2C(C(CC[C@@]2([C@H]3C1=C[C@@](CC3)(C)[C@H](CO)O)C)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
InChI
InChI=1S/C26H44O8/c1-13-9-17-14(2)18(33-24-23(32)22(31)21(30)19(11-27)34-24)6-8-26(17,4)16-5-7-25(3,10-15(13)16)20(29)12-28/h10,13-14,16-24,27-32H,5-9,11-12H2,1-4H3/t13?,14?,16-,17+,18?,19-,20+,21-,22+,23-,24?,25+,26-/m1/s1
InChIKey
OJRJAOXVGPMJAP-XOQGPCJVSA-N
Compound name
(3R,4S,5S,6R)-2-[[(4aS,4bS,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7,9-tetramethyl-1,2,3,4,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

484.30362 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.31090 218.6
[M+Na]+ 507.29284 219.7
[M-H]- 483.29634 217.2
[M+NH4]+ 502.33744 226.9
[M+K]+ 523.26678 218.0
[M+H-H2O]+ 467.30088 212.9
[M+HCOO]- 529.30182 214.6
[M+CH3COO]- 543.31747 234.4
[M+Na-2H]- 505.27829 213.4
[M]+ 484.30307 212.6
[M]- 484.30417 212.6
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