CID 129908645

Methyl (2z)-2-(acetoxymethyl-hydroxy-trimethyl-dioxo-[?]ylidene)propanoate

Structural Information

Molecular Formula
C33H38O8
SMILES
CC1=C2C[C@H]3[C@@H]([C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2([C@@H]\6C7C(=C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C)COC(=O)C
InChI
InChI=1S/C33H38O8/c1-12-19-10-22-18(11-40-14(3)34)16-8-20(16)31(22,4)23-9-17-15-7-21(15)32(5)25(17)26(33(19,23)41-30(12)38)24(27(35)28(32)36)13(2)29(37)39-6/h9,15-16,18,20-23,25-26,28,36H,7-8,10-11H2,1-6H3/b24-13-/t15-,16-,18-,20-,21-,22+,23+,25?,26+,28+,31+,32+,33+/m1/s1
InChIKey
RSFUWMPSRPKRQS-PMOIRKSTSA-N
Compound name
methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,15-dien-23-ylidene]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.25665 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.26393 215.5
[M+Na]+ 585.24587 220.8
[M-H]- 561.24937 220.2
[M+NH4]+ 580.29047 223.1
[M+K]+ 601.21981 216.0
[M+H-H2O]+ 545.25391 217.4
[M+HCOO]- 607.25485 209.6
[M+CH3COO]- 621.27050 219.0
[M+Na-2H]- 583.23132 208.8
[M]+ 562.25610 225.2
[M]- 562.25720 225.2
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.