CID 129908835

Marstenacisside a4

Structural Information

Molecular Formula
C51H80O20
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@]2([C@]4(CC[C@@H]([C@]4([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)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)O)O)OC)O)OC)C
InChI
InChI=1S/C51H80O20/c1-12-23(3)44(58)68-41-42-48(8)17-15-29(20-28(48)14-18-50(42,60)51(61)19-16-30(25(5)53)49(51,9)43(41)71-45(59)24(4)13-2)66-33-21-31(62-10)38(26(6)64-33)69-47-37(57)40(63-11)39(27(7)65-47)70-46-36(56)35(55)34(54)32(22-52)67-46/h12-13,26-43,46-47,52,54-57,60-61H,14-22H2,1-11H3/b23-12+,24-13+/t26?,27?,28-,29-,30+,31+,32?,33-,34+,35-,36?,37?,38+,39+,40+,41-,42+,43+,46-,47-,48-,49-,50-,51+/m0/s1
InChIKey
CDLNSXDGPCCRCA-UVPXZOPKSA-N
Compound name
[(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1012.5243 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.5316 311.0
[M+Na]+ 1035.5135 310.3
[M-H]- 1011.5170 310.8
[M+NH4]+ 1030.5581 311.3
[M+K]+ 1051.4875 304.0
[M+H-H2O]+ 995.52156 302.7
[M+HCOO]- 1057.5225 311.7
[M+CH3COO]- 1071.5382 313.9
[M+Na-2H]- 1033.4990 335.9
[M]+ 1012.5238 316.9
[M]- 1012.5248 316.9
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.