CID 21599876

1393-03-9

Structural Information

Molecular Formula
C36H54O11
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C36H54O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)/t19-,20+,21+,22+,23-,24-,25-,26+,27-,29+,32-,33-,34+,35+,36+/m0/s1
InChIKey
PIGTXFOGKFOFTO-FVFWYJKVSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

249
References

4030
Patents

662.36664 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.37392 254.2
[M+Na]+ 685.35586 257.3
[M-H]- 661.35936 250.2
[M+NH4]+ 680.40046 254.4
[M+K]+ 701.32980 245.0
[M+H-H2O]+ 645.36390 242.3
[M+HCOO]- 707.36484 256.2
[M+CH3COO]- 721.38049 269.1
[M+Na-2H]- 683.34131 275.7
[M]+ 662.36609 259.6
[M]- 662.36719 259.6
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

patents stripe