CID 15864004

Schembl29487554

Structural Information

Molecular Formula
C28H46O6
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H](C(=O)[C@@H](C)C(C)C)O
InChI
InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-23,25,29-30,32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,27+,28+/m0/s1
InChIKey
IYINBIPRHKIWSU-NOWHJNBBSA-N
Compound name
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

478.32944 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.33672 212.8
[M+Na]+ 501.31866 211.9
[M-H]- 477.32216 213.8
[M+NH4]+ 496.36326 224.8
[M+K]+ 517.29260 212.5
[M+H-H2O]+ 461.32670 210.4
[M+HCOO]- 523.32764 210.2
[M+CH3COO]- 537.34329 238.2
[M+Na-2H]- 499.30411 204.3
[M]+ 478.32889 204.7
[M]- 478.32999 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe