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]+ 529.388776 224.2
[M+Na]+ 551.370718 228.7
[M-H]- 527.374224 225.8
[M+NH4]+ 546.415323 244.3
[M+K]+ 567.344658 225.0
[M+H-H2O]+ 511.378760 215.2
[M+HCOO]- 573.379701 221.4
[M+CH3COO]- 587.395351 250.2
[M+Na-2H]- 549.356166 223.0
[M]+ 528.38095142 221.0
[M]- 528.38204858 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.