CID 101259434

Bacteriohopanetetrol cyclitol ether

Structural Information

Molecular Formula
C41H73NO8
SMILES
C[C@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)N)O)O)O)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C
InChI
InChI=1S/C41H73NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h23-35,43-49H,8-22,42H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,37+,38+,39-,40-,41-/m1/s1
InChIKey
AGAUYSZNDYQXOM-BERMTUFZSA-N
Compound name
(1R,2S,3R,4R,5S)-5-[(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,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-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

707.5336 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.54088 273.3
[M+Na]+ 730.52282 277.7
[M-H]- 706.52632 272.7
[M+NH4]+ 725.56742 275.0
[M+K]+ 746.49676 273.4
[M+H-H2O]+ 690.53086 257.4
[M+HCOO]- 752.53180 276.0
[M+CH3COO]- 766.54745 279.0
[M+Na-2H]- 728.50827 290.9
[M]+ 707.53305 283.1
[M]- 707.53415 283.1
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

patents stripe