CID 6475942

(4r,4as,6ar,6as,6br,8ar,12ar,14bs)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C35H54O5
SMILES
C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(C5(C)C)O)C)C)C)C(=O)O)(C)C
InChI
InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-27,36H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,26?,27+,32-,33+,34+,35-/m0/s1
InChIKey
BJFLQQFMBZHWKK-MRGIDKQYSA-N
Compound name
(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

554.3971 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.40438 230.4
[M+Na]+ 577.38632 233.7
[M-H]- 553.38982 230.1
[M+NH4]+ 572.43092 248.6
[M+K]+ 593.36026 229.3
[M+H-H2O]+ 537.39436 222.6
[M+HCOO]- 599.39530 224.6
[M+CH3COO]- 613.41095 254.1
[M+Na-2H]- 575.37177 227.3
[M]+ 554.39655 225.1
[M]- 554.39765 225.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.