CID 3037921

Primulic acid sodium salt

Structural Information

Molecular Formula
C54H88O23
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC5CC[C@]6(C(C5(C)C)CC[C@@]7(C6CC=C8[C@]7(C[C@@H]([C@@]9([C@@H]8CC(CC9)(C)C)CO)O)C)C)C)O)O)O)O)O
InChI
InChI=1S/C54H88O23/c1-22-31(59)34(62)39(67)45(70-22)75-43-38(66)37(65)41(74-48(43)77-47-42(36(64)33(61)26(20-56)72-47)76-46-40(68)35(63)32(60)25(19-55)71-46)44(69)73-30-12-13-51(6)27(50(30,4)5)11-14-52(7)28(51)10-9-23-24-17-49(2,3)15-16-54(24,21-57)29(58)18-53(23,52)8/h9,22,24-43,45-48,55-68H,10-21H2,1-8H3/t22-,24+,25+,26+,27?,28?,29-,30?,31-,32+,33-,34+,35-,36-,37+,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,51-,52+,53+,54+/m0/s1
InChIKey
VXLKHUJEBDOBSV-OOZOVMMFSA-N
Compound name
[(6aR,6bS,8S,8aS,12aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (2S,3R,4S,5R,6R)-6-[(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-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1104.5717 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.5790 331.6
[M+Na]+ 1127.5609 333.7
[M-H]- 1103.5644 327.5
[M+NH4]+ 1122.6055 331.7
[M+K]+ 1143.5349 324.9
[M+H-H2O]+ 1087.5690 329.3
[M+HCOO]- 1149.5699 331.7
[M+CH3COO]- 1163.5856 333.3
[M+Na-2H]- 1125.5464 358.2
[M]+ 1104.5712 333.4
[M]- 1104.5722 333.4
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.