CID 86576497

(4as,6as,6br,9r,10s,12ar)-10-[(3r,4s,5s)-3-[(3r,4r,5s,6s)-4-[(2s,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]peroxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C46H74O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@H](COC2O[C@H]3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OO[C@H]8[C@@H]([C@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C46H74O17/c1-22-30(50)35(62-63-38-33(53)32(52)26(19-47)59-38)34(54)37(58-22)61-36-31(51)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24?,25-,26+,27?,28?,29-,30-,31-,32-,33+,34+,35+,36+,37?,38-,39?,42-,43-,44+,45+,46-/m0/s1
InChIKey
GMCAMTHZQMHRCS-LKJHSLNZSA-N
Compound name
(4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

898.4926 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.49988 301.2
[M+Na]+ 921.48182 302.7
[M-H]- 897.48532 297.2
[M+NH4]+ 916.52642 301.1
[M+K]+ 937.45576 297.1
[M+H-H2O]+ 881.48986 293.8
[M+HCOO]- 943.49080 301.8
[M+CH3COO]- 957.50645 304.3
[M+Na-2H]- 919.46727 321.6
[M]+ 898.49205 303.0
[M]- 898.49315 303.0
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.