CID 3011643

Butanedioic acid, (2.alpha.,3.beta.,5.alpha.,11.beta.,12.alpha.)-12-(acetyloxy)-3,11-dihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-2-ylmethyl ester

Structural Information

Molecular Formula
C32H48O8
SMILES
CC[C@@H](C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)CCC(=O)OC)C)O)OC(=O)C)C
InChI
InChI=1S/C32H48O8/c1-9-17(2)20-11-12-21-19-10-13-23-30(4,5)28(37)22(40-25(35)15-14-24(34)38-8)16-31(23,6)26(19)27(36)29(32(20,21)7)39-18(3)33/h12,17,20,22-23,27-29,36-37H,9-11,13-16H2,1-8H3/t17-,20-,22-,23+,27-,28+,29+,31+,32-/m1/s1
InChIKey
ICXLOUGIKRAVGY-LQOXGULHSA-N
Compound name
4-O-[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-17-[(2R)-butan-2-yl]-3,11-dihydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 1-O-methyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.3349 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.34218 231.6
[M+Na]+ 583.32412 234.4
[M-H]- 559.32762 232.2
[M+NH4]+ 578.36872 245.4
[M+K]+ 599.29806 232.6
[M+H-H2O]+ 543.33216 228.2
[M+HCOO]- 605.33310 233.3
[M+CH3COO]- 619.34875 255.2
[M+Na-2H]- 581.30957 225.2
[M]+ 560.33435 235.5
[M]- 560.33545 235.5
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.