CID 42608312

35-aminobacteriohopane-32,33,34-triol

Structural Information

Molecular Formula
C35H63NO3
SMILES
CC(CC[C@H]([C@H]([C@H](CN)O)O)O)C1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C35H63NO3/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,37-39H,8-21,36H2,1-7H3/t22?,23?,24?,25-,26+,27?,28?,29?,30-,32+,33+,34-,35-/m1/s1
InChIKey
DYJIJIUSBPCLMI-CFWIQLKESA-N
Compound name
(2S,3R,4R)-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-aminooctane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

545.4808 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.48808 240.2
[M+Na]+ 568.47002 238.6
[M-H]- 544.47352 236.9
[M+NH4]+ 563.51462 257.2
[M+K]+ 584.44396 232.6
[M+H-H2O]+ 528.47806 234.7
[M+HCOO]- 590.47900 232.2
[M+CH3COO]- 604.49465 253.7
[M+Na-2H]- 566.45547 231.4
[M]+ 545.48025 229.5
[M]- 545.48135 229.5
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.