CID 469740

Dihydroxy(hexamethyl)[?]carboxylic acid

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@H]1C23CCC4[C@](C2C[C@H](C1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6(C5C[C@](CC6)(C)C(=O)O)C)C)C)C
InChI
InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19?,20?,21?,22-,24-,25-,26-,27-,28+,29?,30?/m1/s1
InChIKey
JPAXVSRGFJVPEU-JAJDOVSOSA-N
Compound name
(5R,8S,11R,14S,17R,20R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.3502 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 217.1
[M+Na]+ 511.339418 222.5
[M-H]- 487.342924 217.1
[M+NH4]+ 506.384023 240.2
[M+K]+ 527.313358 216.8
[M+H-H2O]+ 471.347460 207.9
[M+HCOO]- 533.348401 209.9
[M+CH3COO]- 547.364051 220.9
[M+Na-2H]- 509.324866 217.4
[M]+ 488.34965142 211.0
[M]- 488.35074858 211.0
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.