CID 42608325

Bacteriohopanetetrol cyclitol

Structural Information

Molecular Formula
C41H73NO8
SMILES
CC(CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O)O)O)C2CC[C@]3(C2CC[C@@]4(C3CCC5[C@]4(CCC6[C@@]5(CCCC6(C)C)C)C)C)C
InChI
InChI=1S/C41H73NO8/c1-23(9-10-26(44)33(46)27(45)22-49-36-32(42)35(48)34(47)28(21-43)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3/t23?,24?,25?,26-,27+,28-,29?,30?,31?,32-,33-,34-,35-,36-,38+,39+,40-,41-/m1/s1
InChIKey
BDUDNTRWKFDSBE-VAARQNCOSA-N
Compound name
(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]-1-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.5336 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.54088 271.6
[M+Na]+ 730.52282 274.4
[M-H]- 706.52632 269.0
[M+NH4]+ 725.56742 272.5
[M+K]+ 746.49676 269.0
[M+H-H2O]+ 690.53086 257.4
[M+HCOO]- 752.53180 273.7
[M+CH3COO]- 766.54745 280.1
[M+Na-2H]- 728.50827 293.6
[M]+ 707.53305 282.4
[M]- 707.53415 282.4
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.