CID 3012484

Dihydroxy-isopropyl-tetramethyl-[?]one

Structural Information

Molecular Formula
C21H34O3
SMILES
C[C@H]1CC[C@@H]2[C@H](C[C@@H]3[C@]24[C@@]1([C@H](C([C@H]3C(C)C)C(C4=O)(C)C)O)O)C
InChI
InChI=1S/C21H34O3/c1-10(2)15-14-9-11(3)13-8-7-12(4)21(24)17(22)16(15)19(5,6)18(23)20(13,14)21/h10-17,22,24H,7-9H2,1-6H3/t11-,12-,13+,14-,15-,16?,17-,20+,21+/m0/s1
InChIKey
HAALSJMHOYXHOG-VBSMHHRHSA-N
Compound name
(2S,3S,5S,6R,9S,10S,11S,14S)-10,14-dihydroxy-5,9,13,13-tetramethyl-2-propan-2-yltetracyclo[8.3.1.03,11.06,11]tetradecan-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.2508 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 181.6
[M+Na]+ 357.24002 186.8
[M-H]- 333.24352 178.9
[M+NH4]+ 352.28462 207.4
[M+K]+ 373.21396 181.2
[M+H-H2O]+ 317.24806 176.9
[M+HCOO]- 379.24900 182.7
[M+CH3COO]- 393.26465 189.1
[M+Na-2H]- 355.22547 182.8
[M]+ 334.25025 181.5
[M]- 334.25135 181.5
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.