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 214.2
[M+Na]+ 511.33942 218.4
[M-H]- 487.34292 214.6
[M+NH4]+ 506.38402 228.7
[M+K]+ 527.31336 214.6
[M+H-H2O]+ 471.34746 213.6
[M+HCOO]- 533.34840 210.0
[M+CH3COO]- 547.36405 238.1
[M+Na-2H]- 509.32487 210.4
[M]+ 488.34965 213.7
[M]- 488.35075 213.7
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.