CID 46201040

(3as,5ar,5br,9r,10r,11ar)-9-acetoxy-10-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Structural Information

Molecular Formula
C32H50O5
SMILES
CC(=C)C1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)C)O)C)C)C(=O)O
InChI
InChI=1S/C32H50O5/c1-18(2)20-11-14-32(27(35)36)16-15-30(7)21(25(20)32)9-10-24-29(6)17-22(34)26(37-19(3)33)28(4,5)23(29)12-13-31(24,30)8/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20?,21?,22-,23?,24?,25?,26+,29+,30-,31-,32+/m1/s1
InChIKey
TZZHURFSCIIOSG-OTZRSCJFSA-N
Compound name
(3aS,5aR,5bR,9R,10R,11aR)-9-acetyloxy-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.36584 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.37312 224.3
[M+Na]+ 537.35506 227.5
[M-H]- 513.35856 224.4
[M+NH4]+ 532.39966 244.2
[M+K]+ 553.32900 221.9
[M+H-H2O]+ 497.36310 219.2
[M+HCOO]- 559.36404 220.2
[M+CH3COO]- 573.37969 246.6
[M+Na-2H]- 535.34051 218.8
[M]+ 514.36529 218.1
[M]- 514.36639 218.1
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

No patent data available for this compound.