CID 42608327

Bacteriohopane-,32,33,34-triol-35-(n-(9-cyclohexyl-nonanoyl))-glucosamine

Structural Information

Molecular Formula
C56H99NO9
SMILES
C[C@@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)CCCCCCCCC2CCCCC2)O)O)O)C3CC[C@]4(C3CC[C@@]5(C4CCC6[C@]5(CCC7[C@@]6(CCCC7(C)C)C)C)C)C
InChI
InChI=1S/C56H99NO9/c1-36(38-26-31-53(4)39(38)27-32-55(6)44(53)24-25-45-54(5)30-17-29-52(2,3)43(54)28-33-56(45,55)7)22-23-40(59)48(62)41(60)35-65-51-47(50(64)49(63)42(34-58)66-51)57-46(61)21-16-11-9-8-10-13-18-37-19-14-12-15-20-37/h36-45,47-51,58-60,62-64H,8-35H2,1-7H3,(H,57,61)/t36-,38?,39?,40+,41-,42+,43?,44?,45?,47+,48+,49+,50+,51+,53-,54-,55+,56+/m0/s1
InChIKey
CUHLLNXUAKMTSY-VESYUJKXSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,7S)-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-trihydroxyoctoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-9-cyclohexylnonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.732 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.73928 318.5
[M+Na]+ 952.72122 320.4
[M-H]- 928.72472 316.6
[M+NH4]+ 947.76582 319.0
[M+K]+ 968.69516 313.5
[M+H-H2O]+ 912.72926 301.9
[M+HCOO]- 974.73020 319.2
[M+CH3COO]- 988.74585 321.2
[M+Na-2H]- 950.70667 341.1
[M]+ 929.73145 330.6
[M]- 929.73255 330.6
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.