CID 23323

Sarhamnolosid [german]

Structural Information

Molecular Formula
C29H44O11
SMILES
CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4C(CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O
InChI
InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3/t14?,16-,17+,18?,19?,21?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1
InChIKey
BUGNRCRUPAIYMD-RQTNDROZSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

568.2884 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29568 229.2
[M+Na]+ 591.27762 236.1
[M-H]- 567.28112 229.2
[M+NH4]+ 586.32222 239.8
[M+K]+ 607.25156 230.1
[M+H-H2O]+ 551.28566 226.6
[M+HCOO]- 613.28660 235.9
[M+CH3COO]- 627.30225 240.0
[M+Na-2H]- 589.26307 247.9
[M]+ 568.28785 232.4
[M]- 568.28895 232.4
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.