CID 42608323

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

Structural Information

Molecular Formula
C46H73N3O4
SMILES
CC(CCC(C(C(CNC(=O)C(CC1=CNC2=CC=CC=C21)N)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/C46H73N3O4/c1-28(13-14-35(50)40(52)36(51)27-49-41(53)33(47)25-29-26-48-34-12-9-8-11-31(29)34)30-17-22-43(4)32(30)18-23-45(6)38(43)15-16-39-44(5)21-10-20-42(2,3)37(44)19-24-46(39,45)7/h8-9,11-12,26,28,30,32-33,35-40,48,50-52H,10,13-25,27,47H2,1-7H3,(H,49,53)/t28?,30?,32?,33?,35?,36?,37?,38?,39?,40?,43-,44-,45+,46+/m0/s1
InChIKey
XTJANJPNCSBRIB-XYDBGSQQSA-N
Compound name
N-[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-amino-3-(1H-indol-3-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.5601 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.56738 270.8
[M+Na]+ 754.54932 266.1
[M-H]- 730.55282 268.3
[M+NH4]+ 749.59392 279.7
[M+K]+ 770.52326 260.8
[M+H-H2O]+ 714.55736 263.2
[M+HCOO]- 776.55830 259.2
[M+CH3COO]- 790.57395 267.1
[M+Na-2H]- 752.53477 259.8
[M]+ 731.55955 260.9
[M]- 731.56065 260.9
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.