CID 470663

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

Structural Information

Molecular Formula
C38H60O6
SMILES
CCC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)C
InChI
InChI=1S/C38H60O6/c1-10-34(6,22-29(39)40)23-30(41)44-28-14-15-35(7)26(33(28,4)5)13-16-37(9)27(35)12-11-24-25-21-32(2,3)17-19-38(25,31(42)43)20-18-36(24,37)8/h11,25-28H,10,12-23H2,1-9H3,(H,39,40)(H,42,43)/t25?,26?,27?,28-,34?,35-,36+,37+,38-/m0/s1
InChIKey
SVXSTISDCCZLCC-HFOMEBGRSA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-[3-(carboxymethyl)-3-methylpentanoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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

612.43896 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.44624 244.4
[M+Na]+ 635.42818 245.5
[M-H]- 611.43168 242.8
[M+NH4]+ 630.47278 259.8
[M+K]+ 651.40212 242.6
[M+H-H2O]+ 595.43622 237.2
[M+HCOO]- 657.43716 236.2
[M+CH3COO]- 671.45281 263.7
[M+Na-2H]- 633.41363 243.1
[M]+ 612.43841 241.0
[M]- 612.43951 241.0
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.