CID 10675750

Chembl4073614

Structural Information

Molecular Formula
C40H56O7
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)O
InChI
InChI=1S/C40H56O7/c1-24-14-19-39(35(44)45)20-21-40(23-47-33(43)13-9-26-8-11-28(41)29(22-26)46-7)27(34(39)25(24)2)10-12-31-37(5)17-16-32(42)36(3,4)30(37)15-18-38(31,40)6/h8-11,13,22,24-25,30-32,34,41-42H,12,14-21,23H2,1-7H3,(H,44,45)/b13-9+/t24-,25+,30+,31-,32+,34+,37+,38-,39+,40+/m1/s1
InChIKey
BRRFDRKIGYRDOD-WHXIUFLDSA-N
Compound name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

648.4026 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.40988 255.2
[M+Na]+ 671.39182 256.8
[M-H]- 647.39532 256.1
[M+NH4]+ 666.43642 266.4
[M+K]+ 687.36576 252.7
[M+H-H2O]+ 631.39986 243.8
[M+HCOO]- 693.40080 248.2
[M+CH3COO]- 707.41645 269.0
[M+Na-2H]- 669.37727 250.6
[M]+ 648.40205 250.6
[M]- 648.40315 250.6
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