CID 479217

Argentatine b

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@@H]1CC[C@@H](O[C@@H]2C1[C@]3(CCC45C[C@@]46CCC(=O)C(C6CCC5[C@@]3(C2)C)(C)C)C)C(C)(C)O
InChI
InChI=1S/C30H48O3/c1-18-8-11-23(26(4,5)32)33-19-16-28(7)21-10-9-20-25(2,3)22(31)12-13-29(20)17-30(21,29)15-14-27(28,6)24(18)19/h18-21,23-24,32H,8-17H2,1-7H3/t18-,19+,20?,21?,23-,24?,27-,28+,29-,30?/m1/s1
InChIKey
KCYOWUNRFWIOTH-XDLPVLMUSA-N
Compound name
(4R,6R,9R,11S,13S,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosan-19-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.36035 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 206.0
[M+Na]+ 479.34957 210.9
[M-H]- 455.35307 212.2
[M+NH4]+ 474.39417 221.8
[M+K]+ 495.32351 208.1
[M+H-H2O]+ 439.35761 200.7
[M+HCOO]- 501.35855 203.1
[M+CH3COO]- 515.37420 211.3
[M+Na-2H]- 477.33502 205.8
[M]+ 456.35980 201.9
[M]- 456.36090 201.9
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.