CID 5490991

X 14873g

Structural Information

Molecular Formula
C34H60O8
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](O[C@]1(C)O)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@@](O2)(C)C34[C@@H](C[C@](O3)([C@@H](O4)CC)CC)C)C)O)C)O
InChI
InChI=1S/C34H60O8/c1-12-23(27(36)20(7)26(35)21(8)30-22(9)28(37)24(13-2)32(11,38)41-30)29-18(5)16-31(10,40-29)34-19(6)17-33(15-4,42-34)25(14-3)39-34/h18-26,28-30,35,37-38H,12-17H2,1-11H3/t18-,19+,20-,21-,22-,23-,24+,25-,26+,28+,29-,30+,31-,32-,33-,34?/m0/s1
InChIKey
IVNOVETYABPCDY-DOFZAYOGSA-N
Compound name
(3R,5S,6S,7S)-3-[(2S,3S,5S)-5-[(3S,4S,6R)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2R,3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.42883 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.43611 238.3
[M+Na]+ 619.41805 239.0
[M-H]- 595.42155 243.7
[M+NH4]+ 614.46265 248.9
[M+K]+ 635.39199 241.1
[M+H-H2O]+ 579.42609 242.1
[M+HCOO]- 641.42703 235.6
[M+CH3COO]- 655.44268 261.6
[M+Na-2H]- 617.40350 228.9
[M]+ 596.42828 243.8
[M]- 596.42938 243.8
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