CID 172429304

Chebi:232475

Structural Information

Molecular Formula
C36H60O7
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C)C
InChI
InChI=1S/C36H60O7/c1-19(2)20-9-12-26-33(20,5)15-16-35(7)22-10-11-25-32(3,4)30(43-31-29(41)28(40)27(39)24(18-37)42-31)23(38)17-34(25,6)21(22)13-14-36(26,35)8/h19-20,23-31,37-41H,9-18H2,1-8H3/t20-,23-,24-,25+,26-,27-,28+,29-,30+,31+,33-,34-,35-,36+/m1/s1
InChIKey
DVJFUEIYHZDSLN-DMSWFEIMSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3R,3aR,5aS,7aR,9R,10R,11aS,13aS,13bR)-10-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.4339 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.44118 246.1
[M+Na]+ 627.42312 248.5
[M-H]- 603.42662 246.1
[M+NH4]+ 622.46772 259.6
[M+K]+ 643.39706 244.8
[M+H-H2O]+ 587.43116 240.0
[M+HCOO]- 649.43210 235.2
[M+CH3COO]- 663.44775 260.5
[M+Na-2H]- 625.40857 239.6
[M]+ 604.43335 240.1
[M]- 604.43445 240.1
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.