CID 42608287

60877-02-3

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)O
InChI
InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1
InChIKey
ITIWNCJDHYQADX-MYPSPUFHSA-N
Compound name
(E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

488.3502 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 211.5
[M+Na]+ 511.33942 217.4
[M+NH4]+ 506.38402 224.2
[M+K]+ 527.31336 208.1
[M-H]- 487.34292 218.5
[M+Na-2H]- 509.32487 215.6
[M]+ 488.34965 216.0
[M]- 488.35075 216.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.