CID 52949900

Camellioside a

Structural Information

Molecular Formula
C53H84O24
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)CO)O)O)O
InChI
InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23+,24-,25+,26?,27+,29-,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,41+,42+,44-,45+,46-,47+,50-,51+,52+,53+/m0/s1
InChIKey
VSPSMYBTMQXXMU-RCWPBRCDSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

7
Patents

1104.5353 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.5426 330.4
[M+Na]+ 1127.5245 332.1
[M-H]- 1103.5280 326.5
[M+NH4]+ 1122.5691 330.4
[M+K]+ 1143.4985 323.4
[M+H-H2O]+ 1087.5326 328.3
[M+HCOO]- 1149.5335 330.4
[M+CH3COO]- 1163.5492 332.1
[M+Na-2H]- 1125.5100 356.6
[M]+ 1104.5348 331.4
[M]- 1104.5358 331.4
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.