CID 171119306

Applanoic acid f

Structural Information

Molecular Formula
C30H38O8
SMILES
C[C@@H](CC(=O)C[C@@]1(CC(=O)[C@@]2([C@@]1(C(=O)C=C3C2=C(C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)C(=O)C)C(=O)O
InChI
InChI=1S/C30H38O8/c1-15(25(37)38)10-17(32)13-30(16(2)31)14-23(36)28(6)24-18(11-22(35)29(28,30)7)27(5)9-8-21(34)26(3,4)20(27)12-19(24)33/h11,15,20,33H,8-10,12-14H2,1-7H3,(H,37,38)/t15-,20-,27+,28-,29-,30+/m0/s1
InChIKey
WAEORZCURVJFGB-SHNFZANCSA-N
Compound name
(2S)-5-[(5R,10S,13R,14S,17S)-17-acetyl-7-hydroxy-4,4,10,13,14-pentamethyl-3,12,15-trioxo-2,5,6,16-tetrahydro-1H-cyclopenta[a]phenanthren-17-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

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.26393 210.5
[M+Na]+ 549.24587 217.5
[M-H]- 525.24937 212.1
[M+NH4]+ 544.29047 229.3
[M+K]+ 565.21981 214.7
[M+H-H2O]+ 509.25391 209.2
[M+HCOO]- 571.25485 213.6
[M+CH3COO]- 585.27050 248.9
[M+Na-2H]- 547.23132 209.2
[M]+ 526.25610 213.7
[M]- 526.25720 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.