CID 42608322

N-ornithinyl-35-aminobacteriohopane-32,33,34-triol

Structural Information

Molecular Formula
C40H73N3O4
SMILES
CC(CC[C@H]([C@H]([C@H](CNC(=O)[C@H](CCCN)N)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/C40H73N3O4/c1-25(11-12-29(44)34(46)30(45)24-43-35(47)28(42)10-8-23-41)26-15-20-37(4)27(26)16-21-39(6)32(37)13-14-33-38(5)19-9-18-36(2,3)31(38)17-22-40(33,39)7/h25-34,44-46H,8-24,41-42H2,1-7H3,(H,43,47)/t25?,26?,27?,28-,29+,30-,31?,32?,33?,34+,37-,38-,39+,40+/m0/s1
InChIKey
OGGRAXQKORUETR-WCDIYWTISA-N
Compound name
(2S)-N-[(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]-2,3,4-trihydroxyoctyl]-2,5-diaminopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.5601 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.56738 258.1
[M+Na]+ 682.54932 252.4
[M-H]- 658.55282 252.3
[M+NH4]+ 677.59392 269.3
[M+K]+ 698.52326 249.2
[M+H-H2O]+ 642.55736 254.5
[M+HCOO]- 704.55830 248.3
[M+CH3COO]- 718.57395 280.0
[M+Na-2H]- 680.53477 248.2
[M]+ 659.55955 247.1
[M]- 659.56065 247.1
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.