CID 10073457

Mls001143529

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@@]12CCC3[C@@]4(C1CC=C5[C@]2(CC[C@@]6(C5CC(CC6)(C)C)C(=O)O)C)CC[C@](C3(C)C)(OC4)O
InChI
InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20?,21?,22?,26-,27-,28+,29-,30-/m1/s1
InChIKey
UFVGYQQCHANGSN-ZTDSIJLQSA-N
Compound name
(1S,11S,14S,15R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

470.3396 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 208.4
[M+Na]+ 493.32882 211.9
[M-H]- 469.33232 204.8
[M+NH4]+ 488.37342 231.8
[M+K]+ 509.30276 206.2
[M+H-H2O]+ 453.33686 191.7
[M+HCOO]- 515.33780 197.4
[M+CH3COO]- 529.35345 210.8
[M+Na-2H]- 491.31427 212.8
[M]+ 470.33905 204.2
[M]- 470.34015 204.2
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.