CID 131751589

138995-52-5

Structural Information

Molecular Formula
C49H76O16
SMILES
CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)OC(=O)C)OC(=O)C)O)O)C)C)C)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)O)O
InChI
InChI=1S/C49H76O16/c1-24(2)14-13-15-25(3)37-33(63-45-39(56)38(55)41(61-28(6)52)35(64-45)22-58-26(4)50)21-49(12)43-32(54)20-31-30(47(43,10)18-19-48(37,49)11)16-17-36(46(31,8)9)65-44-40(57)42(62-29(7)53)34(23-59-44)60-27(5)51/h14,20,25,30,32-45,54-57H,13,15-19,21-23H2,1-12H3
InChIKey
UXLRAUFZYMHXTO-UHFFFAOYSA-N
Compound name
[3-acetyloxy-6-[[3-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

920.51337 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.52065 292.6
[M+Na]+ 943.50259 293.9
[M-H]- 919.50609 293.9
[M+NH4]+ 938.54719 293.9
[M+K]+ 959.47653 283.9
[M+H-H2O]+ 903.51063 281.4
[M+HCOO]- 965.51157 294.7
[M+CH3COO]- 979.52722 297.4
[M+Na-2H]- 941.48804 317.1
[M]+ 920.51282 304.1
[M]- 920.51392 304.1
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