CID 64980

Platanic acid

Structural Information

Molecular Formula
C29H46O4
SMILES
CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
InChI
InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1
InChIKey
RVMPLOSJMIQORE-FUAAEJBOSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

109
Patents

458.3396 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 214.2
[M+Na]+ 481.32882 218.1
[M-H]- 457.33232 214.8
[M+NH4]+ 476.37342 236.3
[M+K]+ 497.30276 211.7
[M+H-H2O]+ 441.33686 207.9
[M+HCOO]- 503.33780 211.9
[M+CH3COO]- 517.35345 235.1
[M+Na-2H]- 479.31427 210.4
[M]+ 458.33905 206.3
[M]- 458.34015 206.3
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

patents stripe