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]+ 489.35748 217.1
[M+Na]+ 511.33942 222.5
[M-H]- 487.34292 217.1
[M+NH4]+ 506.38402 240.2
[M+K]+ 527.31336 216.8
[M+H-H2O]+ 471.34746 207.9
[M+HCOO]- 533.34840 209.9
[M+CH3COO]- 547.36405 220.9
[M+Na-2H]- 509.32487 217.4
[M]+ 488.34965 211.0
[M]- 488.35075 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.