CID 68210719

Schembl12181490

Structural Information

Molecular Formula
C39H54O7
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)C2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28?,29?,31?,32+,35+,36-,37-,38-,39+/m1/s1
InChIKey
BZORLJPADUHVJE-CPFJWBTBSA-N
Compound name
(1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

634.38696 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.39424 250.2
[M+Na]+ 657.37618 253.6
[M-H]- 633.37968 250.5
[M+NH4]+ 652.42078 263.5
[M+K]+ 673.35012 249.4
[M+H-H2O]+ 617.38422 239.7
[M+HCOO]- 679.38516 242.4
[M+CH3COO]- 693.40081 264.2
[M+Na-2H]- 655.36163 247.3
[M]+ 634.38641 245.1
[M]- 634.38751 245.1
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