CID 483526

(1s,2r,4as,6ar,6as,6br,8ar,10s,12ar,14bs)-1,2,6a,6b,9,9,12a-heptamethyl-10-(5-oxohexanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid

Structural Information

Molecular Formula
C36H56O5
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CCCC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C36H56O5/c1-22-14-19-36(31(39)40)21-20-34(7)25(30(36)24(22)3)12-13-27-33(6)17-16-28(41-29(38)11-9-10-23(2)37)32(4,5)26(33)15-18-35(27,34)8/h12,22,24,26-28,30H,9-11,13-21H2,1-8H3,(H,39,40)/t22-,24+,26+,27-,28+,30+,33+,34-,35-,36+/m1/s1
InChIKey
WZZSVBDYHPXPNS-NOOTVYOWSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-(5-oxohexanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.4128 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.42008 236.1
[M+Na]+ 591.40202 237.6
[M-H]- 567.40552 236.3
[M+NH4]+ 586.44662 252.2
[M+K]+ 607.37596 233.3
[M+H-H2O]+ 551.41006 227.2
[M+HCOO]- 613.41100 231.1
[M+CH3COO]- 627.42665 259.7
[M+Na-2H]- 589.38747 231.2
[M]+ 568.41225 231.6
[M]- 568.41335 231.6
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.