CID 42608326

Bacteriohopane-,32,33,34-triol-35-cyclitolguanine

Structural Information

Molecular Formula
C42H75N3O8
SMILES
C[C@@H](CCC(C(C(COC1C(C(C(C1(CO)O)O)O)N=C(N)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/C42H75N3O8/c1-23(9-10-26(47)32(49)27(48)21-53-35-31(45-36(43)44)33(50)34(51)42(35,52)22-46)24-13-18-38(4)25(24)14-19-40(6)29(38)11-12-30-39(5)17-8-16-37(2,3)28(39)15-20-41(30,40)7/h23-35,46-52H,8-22H2,1-7H3,(H4,43,44,45)/t23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,38-,39-,40+,41+,42?/m0/s1
InChIKey
HBYLSHNUNMUXCU-VCJINUIQSA-N
Compound name
2-[2-[(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]-3,4,5-trihydroxy-3-(hydroxymethyl)cyclopentyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.5554 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.56268 280.7
[M+Na]+ 772.54462 284.0
[M-H]- 748.54812 280.4
[M+NH4]+ 767.58922 282.5
[M+K]+ 788.51856 281.9
[M+H-H2O]+ 732.55266 264.1
[M+HCOO]- 794.55360 283.2
[M+CH3COO]- 808.56925 286.0
[M+Na-2H]- 770.53007 302.3
[M]+ 749.55485 295.0
[M]- 749.55595 295.0
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.