CID 42608329

32,35-anhydrobacteriohopaneterol

Structural Information

Molecular Formula
C35H60O3
SMILES
C[C@@H](CCC1[C@H]([C@H](CO1)O)O)C2CC[C@]3(C2CC[C@@]4(C3CCC5[C@]4(CCC6[C@@]5(CCCC6(C)C)C)C)C)C
InChI
InChI=1S/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21H2,1-7H3/t22-,23?,24?,25-,26?,27?,28?,29?,30-,32-,33-,34+,35+/m0/s1
InChIKey
AHIYJXIRRHDLAB-PAJINBBCSA-N
Compound name
(3S,4S)-2-[(3S)-3-[(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]butyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.4542 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.46148 235.0
[M+Na]+ 551.44342 236.6
[M-H]- 527.44692 238.3
[M+NH4]+ 546.48802 254.6
[M+K]+ 567.41736 229.3
[M+H-H2O]+ 511.45146 227.4
[M+HCOO]- 573.45240 229.7
[M+CH3COO]- 587.46805 237.7
[M+Na-2H]- 549.42887 225.7
[M]+ 528.45365 225.7
[M]- 528.45475 225.7
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.