CID 102579127

1268242-83-6

Structural Information

Molecular Formula
C30H50O6
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)[C@@]5(C)CO)O)C)C
InChI
InChI=1S/C30H50O6/c1-17(13-20(33)24(35)25(2,3)36)18-7-9-28(6)23-19(32)14-21-26(4,16-31)22(34)8-10-29(21)15-30(23,29)12-11-27(18,28)5/h17-21,23-24,31-33,35-36H,7-16H2,1-6H3/t17-,18-,19+,20?,21+,23+,24?,26+,27-,28+,29-,30+/m1/s1
InChIKey
KIGVCZYFPXRACV-BMARTHOTSA-N
Compound name
(1S,3R,7R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-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

506.36075 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.36803 217.9
[M+Na]+ 529.34997 220.6
[M-H]- 505.35347 216.6
[M+NH4]+ 524.39457 230.8
[M+K]+ 545.32391 218.4
[M+H-H2O]+ 489.35801 218.8
[M+HCOO]- 551.35895 210.8
[M+CH3COO]- 565.37460 238.8
[M+Na-2H]- 527.33542 216.7
[M]+ 506.36020 217.6
[M]- 506.36130 217.6
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.