CID 16729252

(4as,6as,6br,10s)-10-acetoxy-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
C37H56O6
SMILES
C/C=C(/C)\C(=O)OC1CC(CC2[C@]1(CC[C@@]3(C2=CCC4[C@]3(CCC5C4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C(=O)O)(C)C
InChI
InChI=1S/C37H56O6/c1-11-22(2)30(39)43-29-21-32(4,5)20-25-24-12-13-27-34(8)16-15-28(42-23(3)38)33(6,7)26(34)14-17-36(27,10)35(24,9)18-19-37(25,29)31(40)41/h11-12,25-29H,13-21H2,1-10H3,(H,40,41)/b22-11-/t25?,26?,27?,28-,29?,34?,35+,36+,37-/m0/s1
InChIKey
UJWXFDIIZSLWJC-MJWVYDKUSA-N
Compound name
(4aS,6aS,6bR,10S)-10-acetyloxy-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

1
References

0
Patents

596.4077 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.41498 236.0
[M+Na]+ 619.39692 238.5
[M-H]- 595.40042 236.2
[M+NH4]+ 614.44152 252.8
[M+K]+ 635.37086 235.6
[M+H-H2O]+ 579.40496 228.4
[M+HCOO]- 641.40590 230.3
[M+CH3COO]- 655.42155 263.0
[M+Na-2H]- 617.38237 232.3
[M]+ 596.40715 233.1
[M]- 596.40825 233.1
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.