CID 129904704

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

Structural Information

Molecular Formula
C31H50O5
SMILES
C[C@@H]1[C@]2(CCC3[C@](C2C[C@@H](C(=O)O1)O)(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(CC5)(C)C)C)C)CC(=O)O)C)C
InChI
InChI=1S/C31H50O5/c1-19-28(5)9-8-21-29(6,22(28)16-20(32)25(35)36-19)13-15-31(18-24(33)34)23-17-26(2,3)10-11-27(23,4)12-14-30(21,31)7/h19-23,32H,8-18H2,1-7H3,(H,33,34)/t19-,20+,21?,22?,23?,27-,28-,29-,30-,31-/m1/s1
InChIKey
RMFDNXNNZOFNBY-HDNAJIKDSA-N
Compound name
2-[(2R,5R,11R,14R,17S,20R,21S)-17-hydroxy-2,5,8,8,14,20,21-heptamethyl-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

502.3658 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.37308 215.4
[M+Na]+ 525.35502 219.6
[M-H]- 501.35852 217.8
[M+NH4]+ 520.39962 233.4
[M+K]+ 541.32896 215.9
[M+H-H2O]+ 485.36306 207.2
[M+HCOO]- 547.36400 211.3
[M+CH3COO]- 561.37965 219.3
[M+Na-2H]- 523.34047 215.1
[M]+ 502.36525 207.3
[M]- 502.36635 207.3
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.