CID 42608331

30-(-2-(o-2-hydroxy-ethane)-3-hydroxy-propane)-hopane

Structural Information

Molecular Formula
C35H62O3
SMILES
CC(CCC(CO)OCCO)C1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C35H62O3/c1-24(9-10-25(23-37)38-22-21-36)26-13-18-32(4)27(26)14-19-34(6)29(32)11-12-30-33(5)17-8-16-31(2,3)28(33)15-20-35(30,34)7/h24-30,36-37H,8-23H2,1-7H3/t24?,25?,26?,27?,28?,29?,30?,32-,33-,34+,35+/m0/s1
InChIKey
VATZXSUGJNAQRP-LQYVDQGMSA-N
Compound name
5-[(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-(2-hydroxyethoxy)hexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.4699 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.47718 239.1
[M+Na]+ 553.45912 238.9
[M-H]- 529.46262 237.9
[M+NH4]+ 548.50372 257.9
[M+K]+ 569.43306 231.8
[M+H-H2O]+ 513.46716 231.0
[M+HCOO]- 575.46810 234.1
[M+CH3COO]- 589.48375 249.1
[M+Na-2H]- 551.44457 232.0
[M]+ 530.46935 232.0
[M]- 530.47045 232.0
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.