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]+ 1105.542576 330.4
[M+Na]+ 1127.524518 332.1
[M-H]- 1103.528024 326.5
[M+NH4]+ 1122.569123 330.4
[M+K]+ 1143.498458 323.4
[M+H-H2O]+ 1087.532560 328.3
[M+HCOO]- 1149.533501 330.4
[M+CH3COO]- 1163.549151 332.1
[M+Na-2H]- 1125.509966 356.6
[M]+ 1104.53475142 331.4
[M]- 1104.53584858 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

literature stripe

Patent stripe

No patent data available for this compound.