CID 470640

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

Structural Information

Molecular Formula
C35H54O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CCCC(=O)O)C)C)C2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C35H54O6/c1-21-13-18-35(30(39)40)20-19-33(6)23(29(35)22(21)2)11-12-25-32(5)16-15-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)14-17-34(25,33)7/h11,21-22,24-26,29H,8-10,12-20H2,1-7H3,(H,36,37)(H,39,40)/t21-,22+,24?,25?,26+,29?,32+,33-,34-,35+/m1/s1
InChIKey
XYSNCRDONRILQT-IAHUUTBRSA-N
Compound name
(1S,2R,4aS,6aS,6bR,10S,12aR)-10-(4-carboxybutanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-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

2
References

0
Patents

570.392 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.39928 236.1
[M+Na]+ 593.38122 237.5
[M-H]- 569.38472 235.1
[M+NH4]+ 588.42582 251.4
[M+K]+ 609.35516 233.7
[M+H-H2O]+ 553.38926 228.1
[M+HCOO]- 615.39020 230.1
[M+CH3COO]- 629.40585 257.3
[M+Na-2H]- 591.36667 232.1
[M]+ 570.39145 231.4
[M]- 570.39255 231.4
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.