CID 73157063

2-[2-[[17-[2-[6-[[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C58H98O26
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)OC9C(C(C(CO9)O)O)O)O)O)O)O)O)C
InChI
InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-51-46(73)41(68)37(64)28(19-59)78-51/h10,25-53,59-74H,9,11-23H2,1-8H3
InChIKey
KVMXBSSOCCPAOR-UHFFFAOYSA-N
Compound name
2-[2-[[17-[2-[6-[[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

135
Patents

1210.6346 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.6419 332.8
[M+Na]+ 1233.6238 330.0
[M+NH4]+ 1228.6684 332.0
[M+K]+ 1249.5978 336.8
[M-H]- 1209.6273 327.0
[M+Na-2H]- 1231.6093 351.2
[M]+ 1210.6341 331.3
[M]- 1210.6351 331.3
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