CID 118705173

Glucoscilliphaosid

Structural Information

Molecular Formula
C37H54O13
SMILES
CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@H](CC[C@@]6([C@@H]5CCC4=C3)O)C7=COC(=O)C=C7)C)O)C)C)O)O)O
InChI
InChI=1S/C37H54O13/c1-5-24-27(40)28(41)30(43)34(49-24)50-32-17(2)47-33(31(44)29(32)42)48-20-10-12-35(3)19(14-20)7-8-22-23(35)15-25(38)36(4)21(11-13-37(22,36)45)18-6-9-26(39)46-16-18/h6,9,14,16-17,20-25,27-34,38,40-45H,5,7-8,10-13,15H2,1-4H3/t17-,20-,21+,22+,23-,24+,25+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
CTADXGOGYIRGET-MNWIEPDOSA-N
Compound name
5-[(3S,8R,9S,10R,12R,13S,14S,17R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.35645 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.36373 258.8
[M+Na]+ 729.34567 262.0
[M-H]- 705.34917 254.4
[M+NH4]+ 724.39027 259.7
[M+K]+ 745.31961 259.6
[M+H-H2O]+ 689.35371 250.7
[M+HCOO]- 751.35465 261.2
[M+CH3COO]- 765.37030 264.7
[M+Na-2H]- 727.33112 279.3
[M]+ 706.35590 264.5
[M]- 706.35700 264.5
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.