CID 71590706

(1r,2r,4as,6as,6br,8r,8ar,10s,12ar)-10-acetoxy-1,8-dihydroxy-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

Structural Information

Molecular Formula
C32H50O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)O)C)C2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C32H50O6/c1-18-11-14-32(26(35)36)16-15-29(6)20(24(32)31(18,8)37)9-10-22-28(5)13-12-23(38-19(2)33)27(3,4)25(28)21(34)17-30(22,29)7/h9,18,21-25,34,37H,10-17H2,1-8H3,(H,35,36)/t18-,21-,22?,23+,24?,25+,28-,29-,30-,31-,32+/m1/s1
InChIKey
KBYMABZAFBTCMQ-WEAOOWETSA-N
Compound name
(1R,2R,4aS,6aS,6bR,8R,8aR,10S,12aR)-10-acetyloxy-1,8-dihydroxy-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

0
Patents

530.3607 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36798 224.2
[M+Na]+ 553.34992 229.0
[M-H]- 529.35342 223.5
[M+NH4]+ 548.39452 243.0
[M+K]+ 569.32386 225.4
[M+H-H2O]+ 513.35796 217.1
[M+HCOO]- 575.35890 218.8
[M+CH3COO]- 589.37455 248.1
[M+Na-2H]- 551.33537 223.2
[M]+ 530.36015 219.9
[M]- 530.36125 219.9
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.