CID 129909205

Marstenacisside b1

Structural Information

Molecular Formula
C59H86O25
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)O)O[C@H]5C[C@H]([C@@H](C(O5)C)O[C@H]6C([C@H]([C@@H](C(O6)C)O[C@H]7C([C@H]([C@@H](C(O7)CO)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)O)O)OC)O)OC)C)OC(=O)C9=CC=CC=C9
InChI
InChI=1S/C59H86O25/c1-10-26(2)51(69)84-50-48(80-52(70)30-14-12-11-13-15-30)49-56(6)19-17-32(22-31(56)16-20-58(49,71)59(72)21-18-33(27(3)62)57(50,59)7)77-37-23-34(73-8)44(28(4)75-37)81-55-43(68)47(74-9)45(29(5)76-55)82-54-42(67)40(65)46(36(25-61)79-54)83-53-41(66)39(64)38(63)35(24-60)78-53/h10-16,28-29,32-50,53-55,60-61,63-68,71-72H,17-25H2,1-9H3/b26-10+/t28?,29?,32-,33+,34+,35?,36?,37-,38+,39-,40+,41?,42?,43?,44+,45+,46+,47+,48-,49+,50+,53-,54-,55-,56-,57-,58-,59+/m0/s1
InChIKey
GCGSIRYYYXVNJE-QTBNEQMTSA-N
Compound name
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-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-12-[(E)-2-methylbut-2-enoyl]oxy-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

1194.5458 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1195.5531 341.9
[M+Na]+ 1217.5350 343.2
[M-H]- 1193.5385 343.2
[M+NH4]+ 1212.5796 343.3
[M+K]+ 1233.5090 337.0
[M+H-H2O]+ 1177.5431 336.2
[M+HCOO]- 1239.5440 342.9
[M+CH3COO]- 1253.5597 344.2
[M+Na-2H]- 1215.5205 367.8
[M]+ 1194.5453 350.1
[M]- 1194.5463 350.1
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.