CID 476535

Methyl 3-o-acetylechinocystate

Structural Information

Molecular Formula
C33H52O5
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)OC)O)C)C)C
InChI
InChI=1S/C33H52O5/c1-20(34)38-26-13-14-30(6)23(29(26,4)5)12-15-31(7)24(30)11-10-21-22-18-28(2,3)16-17-33(22,27(36)37-9)25(35)19-32(21,31)8/h10,22-26,35H,11-19H2,1-9H3/t22-,23-,24+,25+,26-,30-,31+,32+,33+/m0/s1
InChIKey
TZTSALAWVKNRKH-BEMOBLFVSA-N
Compound name
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.3815 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.38878 224.2
[M+Na]+ 551.37072 228.7
[M-H]- 527.37422 225.8
[M+NH4]+ 546.41532 244.3
[M+K]+ 567.34466 225.0
[M+H-H2O]+ 511.37876 215.2
[M+HCOO]- 573.37970 221.4
[M+CH3COO]- 587.39535 250.2
[M+Na-2H]- 549.35617 223.0
[M]+ 528.38095 221.0
[M]- 528.38205 221.0
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.