CID 129908696

Marstenacisside b4

Structural Information

Molecular Formula
C61H84O25
SMILES
CC1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4[C@@H]([C@H]([C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)C)OC)O[C@H]8C([C@H]([C@@H](C(O8)C)O[C@H]9C([C@H]([C@@H](C(O9)CO)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O)O)O)OC)O
InChI
InChI=1S/C61H84O25/c1-28(64)35-20-23-61(74)59(35,5)52(86-54(72)32-16-12-9-13-17-32)50(82-53(71)31-14-10-8-11-15-31)51-58(4)21-19-34(24-33(58)18-22-60(51,61)73)79-39-25-36(75-6)46(29(2)77-39)83-57-45(70)49(76-7)47(30(3)78-57)84-56-44(69)42(67)48(38(27-63)81-56)85-55-43(68)41(66)40(65)37(26-62)80-55/h8-18,29-30,34-52,55-57,62-63,65-70,73-74H,19-27H2,1-7H3/t29?,30?,34-,35+,36+,37?,38?,39-,40+,41-,42+,43?,44?,45?,46+,47+,48+,49+,50-,51+,52+,55-,56-,57-,58-,59-,60-,61+/m0/s1
InChIKey
WHMVZVJAQJWFOT-NFRIOXJMSA-N
Compound name
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-12-benzoyloxy-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-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1216.5302 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1217.5375 345.7
[M+Na]+ 1239.5194 348.7
[M-H]- 1215.5229 347.1
[M+NH4]+ 1234.5640 347.6
[M+K]+ 1255.4934 341.9
[M+H-H2O]+ 1199.5275 339.1
[M+HCOO]- 1261.5284 347.1
[M+CH3COO]- 1275.5441 348.3
[M+Na-2H]- 1237.5049 370.4
[M]+ 1216.5297 356.8
[M]- 1216.5307 356.8
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.