CID 171119305

Applanoic acid e

Structural Information

Molecular Formula
C30H38O8
SMILES
C[C@@H](CC(=O)C[C@@]1(CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)C(=O)C)C(=O)O
InChI
InChI=1S/C30H38O8/c1-15(24(36)37)10-17(32)13-29(16(2)31)14-22(35)28(7)27(29,6)21(34)11-19-26(5)9-8-20(33)25(3,4)18(26)12-23-30(19,28)38-23/h11,15,18,23H,8-10,12-14H2,1-7H3,(H,36,37)/t15-,18-,23-,26-,27-,28+,29+,30+/m0/s1
InChIKey
MSVUCIKHUHRYGN-SJGZFKFASA-N
Compound name
(2S)-5-[(1S,3S,5R,10S,14R,15S,18R)-15-acetyl-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.25665 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.26393 211.3
[M+Na]+ 549.24587 219.2
[M-H]- 525.24937 215.9
[M+NH4]+ 544.29047 226.4
[M+K]+ 565.21981 219.6
[M+H-H2O]+ 509.25391 211.6
[M+HCOO]- 571.25485 210.6
[M+CH3COO]- 585.27050 250.1
[M+Na-2H]- 547.23132 212.2
[M]+ 526.25610 219.9
[M]- 526.25720 219.9
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.