CID 42608315

Bacteriohopane-31,32,33,34-tetrol-35-cyclitol

Structural Information

Molecular Formula
C41H73NO9
SMILES
CC(CC(C(C(C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)N)O)O)O)O)C2CC[C@]3(C2CC[C@@]4(C3CCC5[C@]4(CCC6[C@@]5(CCCC6(C)C)C)C)C)C
InChI
InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33-,34+,35+,37+,38+,39-,40-,41-/m1/s1
InChIKey
XEANNUUZOVZDTG-RWAZHOSFSA-N
Compound name
7-[(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]-1-[(1S,2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxyoctane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.5285 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.53578 275.0
[M+Na]+ 746.51772 278.9
[M-H]- 722.52122 274.9
[M+NH4]+ 741.56232 276.7
[M+K]+ 762.49166 275.0
[M+H-H2O]+ 706.52576 258.9
[M+HCOO]- 768.52670 277.7
[M+CH3COO]- 782.54235 280.6
[M+Na-2H]- 744.50317 293.2
[M]+ 723.52795 285.8
[M]- 723.52905 285.8
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.