CID 42608328

(5-d-ribonyl)hopane

Structural Information

Molecular Formula
C35H58O4
SMILES
C[C@@H](CC[C@@H]1[C@H]([C@H](C(=O)O1)O)O)C2CC[C@]3(C2CC[C@@]4(C3CCC5[C@]4(CCC6[C@@]5(CCCC6(C)C)C)C)C)C
InChI
InChI=1S/C35H58O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-29,36-37H,8-20H2,1-7H3/t21-,22?,23?,24+,25?,26?,27?,28+,29+,32-,33-,34+,35+/m0/s1
InChIKey
PLERURUWQNDFGU-KTYDMQJHSA-N
Compound name
(3R,4S,5R)-5-[(3S)-3-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]butyl]-3,4-dihydroxyoxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.43353 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.44081 235.1
[M+Na]+ 565.42275 237.6
[M-H]- 541.42625 238.7
[M+NH4]+ 560.46735 254.3
[M+K]+ 581.39669 230.8
[M+H-H2O]+ 525.43079 228.4
[M+HCOO]- 587.43173 230.0
[M+CH3COO]- 601.44738 238.1
[M+Na-2H]- 563.40820 226.4
[M]+ 542.43298 227.2
[M]- 542.43408 227.2
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.