CID 476534

3,16-di-o-acetylechinocystic acid

Structural Information

Molecular Formula
C34H52O6
SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)OC(=O)C)C)C)C
InChI
InChI=1S/C34H52O6/c1-20(35)39-26-13-14-31(7)24(30(26,5)6)12-15-32(8)25(31)11-10-22-23-18-29(3,4)16-17-34(23,28(37)38)27(40-21(2)36)19-33(22,32)9/h10,23-27H,11-19H2,1-9H3,(H,37,38)/t23-,24-,25+,26-,27+,31-,32+,33+,34+/m0/s1
InChIKey
ZVUFWBWAZNPNAT-JWPYCUAYSA-N
Compound name
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.3764 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.38368 227.9
[M+Na]+ 579.36562 231.6
[M-H]- 555.36912 228.9
[M+NH4]+ 574.41022 246.5
[M+K]+ 595.33956 228.9
[M+H-H2O]+ 539.37366 219.7
[M+HCOO]- 601.37460 223.9
[M+CH3COO]- 615.39025 255.3
[M+Na-2H]- 577.35107 226.2
[M]+ 556.37585 225.4
[M]- 556.37695 225.4
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.