CID 71591584

Kae3

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C=O
InChI
InChI=1S/C30H48O4/c1-18-10-13-30(17-31)15-14-27(5)19(23(30)29(18,7)34)8-9-22-26(4)16-20(32)24(33)25(2,3)21(26)11-12-28(22,27)6/h8,17-18,20-24,32-34H,9-16H2,1-7H3/t18-,20+,21?,22?,23?,24+,26+,27-,28-,29-,30-/m1/s1
InChIKey
ITEDJUTZBLEKAJ-AOVLDKADSA-N
Compound name
(1R,2R,4aS,6aS,6bR,10R,11S,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

472.35526 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 214.1
[M+Na]+ 495.34448 220.7
[M-H]- 471.34798 214.4
[M+NH4]+ 490.38908 235.8
[M+K]+ 511.31842 214.5
[M+H-H2O]+ 455.35252 205.5
[M+HCOO]- 517.35346 211.1
[M+CH3COO]- 531.36911 218.9
[M+Na-2H]- 493.32993 214.5
[M]+ 472.35471 208.0
[M]- 472.35581 208.0
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

patents stripe