CID 42608317

2-methylbacteriohopane-32,33,34,35-tetrol

Structural Information

Molecular Formula
C36H64O4
SMILES
C[C@H]1C[C@@]2(C3CCC4[C@]5(CCC(C5CC[C@]4([C@@]3(CCC2C(C1)(C)C)C)C)C(C)CC[C@H]([C@H]([C@H](CO)O)O)O)C)C
InChI
InChI=1S/C36H64O4/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-26(38)31(40)27(39)21-37/h22-31,37-40H,9-21H2,1-8H3/t22-,23?,24?,25?,26-,27+,28?,29?,30?,31-,33+,34+,35-,36-/m1/s1
InChIKey
PUIJQPKZJCMHTP-VNTKYKRPSA-N
Compound name
(2S,3R,4R)-7-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

560.48047 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.48775 238.6
[M+Na]+ 583.46969 239.6
[M+NH4]+ 578.51429 250.7
[M+K]+ 599.44363 228.1
[M-H]- 559.47319 237.5
[M+Na-2H]- 581.45514 236.7
[M]+ 560.47992 238.7
[M]- 560.48102 238.7
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

No patent data available for this compound.