CID 129909235

Marstenacisside b2

Structural Information

Molecular Formula
C54H86O24
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC[C@@H]3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@H]([C@@H](C(O4)C)O[C@H]5C([C@H]([C@@H](C(O5)C)O[C@H]6C([C@H]([C@@H](C(O6)CO)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)O)O)OC)O)OC)C)[C@@]8([C@]1([C@H](CC8)C(=O)C)C)O)OC(=O)C
InChI
InChI=1S/C54H86O24/c1-11-22(2)48(65)78-47-45(71-26(6)58)35-30(54(66)17-15-29(23(3)57)53(47,54)8)13-12-27-18-28(14-16-52(27,35)7)72-34-19-31(67-9)42(24(4)69-34)75-51-41(64)46(68-10)43(25(5)70-51)76-50-40(63)38(61)44(33(21-56)74-50)77-49-39(62)37(60)36(59)32(20-55)73-49/h11,24-25,27-47,49-51,55-56,59-64,66H,12-21H2,1-10H3/b22-11+/t24?,25?,27-,28-,29+,30+,31+,32?,33?,34-,35+,36+,37-,38+,39?,40?,41?,42+,43+,44+,45-,46+,47+,49-,50-,51-,52-,53-,54-/m0/s1
InChIKey
IBELAOHQYVYQQH-WVINHKTCSA-N
Compound name
[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1118.5509 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.5582 330.0
[M+Na]+ 1141.5401 329.0
[M-H]- 1117.5436 329.2
[M+NH4]+ 1136.5847 330.2
[M+K]+ 1157.5141 325.5
[M+H-H2O]+ 1101.5482 325.8
[M+HCOO]- 1163.5491 330.2
[M+CH3COO]- 1177.5648 331.9
[M+Na-2H]- 1139.5256 356.1
[M]+ 1118.5504 333.6
[M]- 1118.5514 333.6
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

No patent data available for this compound.