CID 129904525

2-(ethyl-hydroxy-hexamethyl-oxo-[?]yl)acetic acid

Structural Information

Molecular Formula
C32H52O5
SMILES
CC[C@@]12CC[C@@]3(C4CC[C@@]5([C@H](OC(=O)[C@H](CC5[C@@]4(CC[C@]3(C1CC(CC2)(C)C)CC(=O)O)C)O)C)C)C
InChI
InChI=1S/C32H52O5/c1-8-31-14-11-27(3,4)18-24(31)32(19-25(34)35)16-12-29(6)22(30(32,7)13-15-31)9-10-28(5)20(2)37-26(36)21(33)17-23(28)29/h20-24,33H,8-19H2,1-7H3,(H,34,35)/t20-,21+,22?,23?,24?,28-,29-,30-,31-,32-/m1/s1
InChIKey
KPMQELGIVQLLIL-STVSMOAJSA-N
Compound name
2-[(2R,5R,11R,14R,17S,20R,21S)-5-ethyl-17-hydroxy-2,8,8,14,20,21-hexamethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-11-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.3815 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.38878 219.0
[M+Na]+ 539.37072 222.8
[M-H]- 515.37422 221.2
[M+NH4]+ 534.41532 236.5
[M+K]+ 555.34466 219.0
[M+H-H2O]+ 499.37876 210.7
[M+HCOO]- 561.37970 214.6
[M+CH3COO]- 575.39535 244.7
[M+Na-2H]- 537.35617 218.3
[M]+ 516.38095 211.2
[M]- 516.38205 211.2
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.