CID 470638

Chembl508934

Structural Information

Molecular Formula
C34H52O6
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)OC(=O)CCC(=O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C34H52O6/c1-20-12-17-34(29(38)39)19-18-32(6)22(28(34)21(20)2)8-9-24-31(5)15-14-25(40-27(37)11-10-26(35)36)30(3,4)23(31)13-16-33(24,32)7/h8,20-21,23-25,28H,9-19H2,1-7H3,(H,35,36)(H,38,39)/t20-,21+,23+,24-,25+,28+,31+,32-,33-,34+/m1/s1
InChIKey
CLXXRDCPKAFZFM-NLNDANQGSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(3-carboxypropanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-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

6
References

2
Patents

556.3764 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.38368 232.3
[M+Na]+ 579.36562 234.2
[M-H]- 555.36912 231.6
[M+NH4]+ 574.41022 248.2
[M+K]+ 595.33956 230.5
[M+H-H2O]+ 539.37366 224.4
[M+HCOO]- 601.37460 226.7
[M+CH3COO]- 615.39025 254.6
[M+Na-2H]- 577.35107 228.7
[M]+ 556.37585 227.4
[M]- 556.37695 227.4
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

patents stripe