CID 181183

Hemslecin a

Structural Information

Molecular Formula
C32H50O8
SMILES
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O)O
InChI
InChI=1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
InChIKey
LKYNAQSYQLFTCM-GYXNDICUSA-N
Compound name
[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

25
Patents

562.3506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.35788 229.7
[M+Na]+ 585.33982 233.1
[M-H]- 561.34332 227.7
[M+NH4]+ 580.38442 244.3
[M+K]+ 601.31376 231.0
[M+H-H2O]+ 545.34786 229.7
[M+HCOO]- 607.34880 225.9
[M+CH3COO]- 621.36445 251.9
[M+Na-2H]- 583.32527 230.2
[M]+ 562.35005 230.6
[M]- 562.35115 230.6
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