CID 3048770

Sarmentoside a monoacetate

Structural Information

Molecular Formula
C31H44O12
SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)C5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)OC(=O)C)C=O)O)O)O
InChI
InChI=1S/C31H44O12/c1-15-24(36)25(37)26(38)27(41-15)42-18-4-7-29(14-32)23-20(5-8-30(29,39)11-18)31(43-16(2)33)9-6-19(17-10-22(35)40-13-17)28(31,3)12-21(23)34/h10,14-15,18-21,23-27,34,36-39H,4-9,11-13H2,1-3H3/t15-,18-,19+,20+,21+,23+,24+,25+,26+,27-,28+,29-,30-,31?/m0/s1
InChIKey
HYKKZGHORGQJEF-YSHVTHLUSA-N
Compound name
[(3S,5S,8R,9S,10S,11R,13R,17R)-10-formyl-5,11-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6S)-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-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.28326 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.29054 239.1
[M+Na]+ 631.27248 241.3
[M-H]- 607.27598 236.3
[M+NH4]+ 626.31708 239.7
[M+K]+ 647.24642 241.1
[M+H-H2O]+ 591.28052 231.0
[M+HCOO]- 653.28146 241.6
[M+CH3COO]- 667.29711 255.2
[M+Na-2H]- 629.25793 253.9
[M]+ 608.28271 239.8
[M]- 608.28381 239.8
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.