CID 11388683

Acgal c16

Structural Information

Molecular Formula
C49H86O7
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O
InChI
InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42-,44+,45+,46-,47-,48+,49-/m1/s1
InChIKey
YPMUZVRAVKLKGC-HJFSTSJRSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

786.6373 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.64458 301.6
[M+Na]+ 809.62652 292.1
[M-H]- 785.63002 298.8
[M+NH4]+ 804.67112 300.7
[M+K]+ 825.60046 287.8
[M+H-H2O]+ 769.63456 293.3
[M+HCOO]- 831.63550 290.6
[M+CH3COO]- 845.65115 297.4
[M+Na-2H]- 807.61197 284.2
[M]+ 786.63675 300.6
[M]- 786.63785 300.6
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

patents stripe