CID 102523055

1268242-82-5

Structural Information

Molecular Formula
C30H50O5
SMILES
C[C@H](CC(C(C(C)(C)O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C
InChI
InChI=1S/C30H50O5/c1-17(14-20(32)24(34)26(4,5)35)18-8-10-28(7)23-19(31)15-21-25(2,3)22(33)9-11-29(21)16-30(23,29)13-12-27(18,28)6/h17-21,23-24,31-32,34-35H,8-16H2,1-7H3/t17-,18-,19+,20?,21+,23+,24?,27-,28+,29-,30+/m1/s1
InChIKey
SOMSTXFUASXCDL-WFZZFCONSA-N
Compound name
(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.3658 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 215.1
[M+Na]+ 513.35502 218.3
[M-H]- 489.35852 215.1
[M+NH4]+ 508.39962 229.4
[M+K]+ 529.32896 216.1
[M+H-H2O]+ 473.36306 215.2
[M+HCOO]- 535.36400 209.3
[M+CH3COO]- 549.37965 238.4
[M+Na-2H]- 511.34047 213.5
[M]+ 490.36525 214.7
[M]- 490.36635 214.7
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.