CID 42608330

32,35-anhydrobacteriohopan-11-ene-tetrol

Structural Information

Molecular Formula
C35H58O3
SMILES
CC(CCC1[C@H]([C@H](CO1)O)O)C2CC[C@]3(C2CC[C@@]4(C3C=CC5[C@]4(CCC6[C@@]5(CCCC6(C)C)C)C)C)C
InChI
InChI=1S/C35H58O3/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/h11-12,22-30,36-37H,8-10,13-21H2,1-7H3/t22?,23?,24?,25-,26?,27?,28?,29?,30-,32-,33-,34+,35+/m0/s1
InChIKey
AFHCCDGQGXIVGF-JYEFOXIVSA-N
Compound name
(3S,4S)-2-[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,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]butyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.4386 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.44588 233.8
[M+Na]+ 549.42782 236.4
[M-H]- 525.43132 237.7
[M+NH4]+ 544.47242 253.6
[M+K]+ 565.40176 229.1
[M+H-H2O]+ 509.43586 226.0
[M+HCOO]- 571.43680 230.0
[M+CH3COO]- 585.45245 237.1
[M+Na-2H]- 547.41327 225.4
[M]+ 526.43805 225.9
[M]- 526.43915 225.9
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.