CID 42608324

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

Structural Information

Molecular Formula
C49H91NO4
SMILES
CCCCCCCCCCCCCCCC(=O)NC[C@@H]([C@@H]([C@@H](CCC(C)C1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC(C4(C)C)C(C)C)C)C)C)O)O)O
InChI
InChI=1S/C49H91NO4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(53)50-34-41(52)45(54)40(51)25-24-36(4)37-28-31-47(7)39(37)30-33-49(9)43(47)27-26-42-46(5,6)38(35(2)3)29-32-48(42,49)8/h35-43,45,51-52,54H,10-34H2,1-9H3,(H,50,53)/t36?,37?,38?,39?,40-,41+,42?,43?,45-,47+,48-,49-/m1/s1
InChIKey
JZQLSYGRIQJMFE-HXYZMXDHSA-N
Compound name
N-[(2S,3R,4R)-2,3,4-trihydroxy-7-[(9R,10R,14S)-4,4,9,10,14-pentamethyl-3-propan-2-yl-2,3,5,6,7,8,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.6948 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.70208 293.4
[M+Na]+ 780.68402 284.2
[M-H]- 756.68752 286.5
[M+NH4]+ 775.72862 299.1
[M+K]+ 796.65796 278.8
[M+H-H2O]+ 740.69206 289.0
[M+HCOO]- 802.69300 283.0
[M+CH3COO]- 816.70865 295.3
[M+Na-2H]- 778.66947 277.0
[M]+ 757.69425 290.7
[M]- 757.69535 290.7
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.