CID 129906670

(2r,4as,6as,10r,12ar,14as)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@]12CC[C@@](CC1[C@@]3(CCC4C(=CCC5[C@@]4(CC[C@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)C(=O)O
InChI
InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h8,19,21-23,31H,9-18H2,1-7H3,(H,32,33)/t19?,21?,22?,23-,26-,27-,28-,29-,30+/m1/s1
InChIKey
GQYYMZGTKQDPNR-NSLHANHZSA-N
Compound name
(2R,4aS,6aS,10R,12aR,14aS)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 212.6
[M+Na]+ 479.34957 217.6
[M-H]- 455.35307 213.5
[M+NH4]+ 474.39417 234.9
[M+K]+ 495.32351 211.6
[M+H-H2O]+ 439.35761 202.9
[M+HCOO]- 501.35855 210.0
[M+CH3COO]- 515.37420 217.2
[M+Na-2H]- 477.33502 212.3
[M]+ 456.35980 204.8
[M]- 456.36090 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.