CID 155802082

35-o-beta-6 amino-6-deoxyglucopyranosyl-bacteriohopanetetrol

Structural Information

Molecular Formula
C41H73NO8
SMILES
C[C@@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)O)O)O)O)[C@@H]2CC[C@]3(C2CC[C@@]4(C3CCC5[C@]4(CCC6[C@@]5(CCCC6(C)C)C)C)C)C
InChI
InChI=1S/C41H73NO8/c1-23(9-10-26(43)32(45)27(44)22-49-36-35(48)34(47)33(46)28(21-42)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3/t23-,24-,25?,26+,27-,28+,29?,30?,31?,32+,33+,34-,35+,36+,38-,39-,40+,41+/m0/s1
InChIKey
HEUSSFSVKKVAFQ-UODGXBKSSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,7S)-7-[(3S,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]-2,3,4-trihydroxyoctoxy]-6-(aminomethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.5336 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.54088 271.6
[M+Na]+ 730.52282 274.4
[M-H]- 706.52632 269.0
[M+NH4]+ 725.56742 272.5
[M+K]+ 746.49676 269.0
[M+H-H2O]+ 690.53086 257.4
[M+HCOO]- 752.53180 273.7
[M+CH3COO]- 766.54745 280.1
[M+Na-2H]- 728.50827 293.6
[M]+ 707.53305 282.4
[M]- 707.53415 282.4
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

No patent data available for this compound.