CID 131752030

Chebi:185173

Structural Information

Molecular Formula
C33H50O5
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)OC)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24?,25-,26+,27?,29-,30+,31-,32-,33-/m1/s1
InChIKey
LFLJTCVAAOWHTD-BHPNAFPPSA-N
Compound name
methyl (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.36584 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.37312 222.5
[M+Na]+ 549.35506 226.8
[M-H]- 525.35856 225.2
[M+NH4]+ 544.39966 241.5
[M+K]+ 565.32900 223.1
[M+H-H2O]+ 509.36310 213.2
[M+HCOO]- 571.36404 221.1
[M+CH3COO]- 585.37969 253.4
[M+Na-2H]- 547.34051 219.9
[M]+ 526.36529 219.6
[M]- 526.36639 219.6
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

No patent data available for this compound.