CID 171121069

Sabiracin

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]4[C@H]5[C@]3(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)CO4)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C30H46O4/c1-17-7-11-29(25(32)33)14-13-27(5)19(23(29)18(17)2)15-20-24-28(27,6)10-8-21-26(3,4)22(31)9-12-30(21,24)16-34-20/h15,17-18,20-24,31H,7-14,16H2,1-6H3,(H,32,33)/t17-,18+,20+,21+,22+,23+,24+,27-,28-,29+,30-/m1/s1
InChIKey
QBDYRNOBHCGOSP-WUMGSDKDSA-N
Compound name
(1R,2S,5S,8R,9S,10S,13S,16R,19S,21R,24S)-19-hydroxy-1,2,8,9,20,20-hexamethyl-14-oxahexacyclo[11.10.1.02,11.05,10.016,21.016,24]tetracos-11-ene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.3396 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 214.2
[M+Na]+ 493.32882 218.4
[M-H]- 469.33232 216.3
[M+NH4]+ 488.37342 235.2
[M+K]+ 509.30276 212.7
[M+H-H2O]+ 453.33686 204.8
[M+HCOO]- 515.33780 209.8
[M+CH3COO]- 529.35345 218.7
[M+Na-2H]- 491.31427 211.7
[M]+ 470.33905 207.7
[M]- 470.34015 207.7
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.