CID 6450634

Condurango glycoside a(sub 0)

Structural Information

Molecular Formula
C59H88O22
SMILES
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(=O)C)O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
InChI
InChI=1S/C59H88O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(75-32(5)62)54(58(36,59)7)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-16,19,29-31,34-40,42-56,60,64-68H,17-18,20-27H2,1-10H3/b19-16+
InChIKey
HZQLSCOFJKYUJZ-KNTRCKAVSA-N
Compound name
[17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1148.5768 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1149.5841 339.5
[M+Na]+ 1171.5660 340.2
[M-H]- 1147.5695 338.8
[M+NH4]+ 1166.6106 340.3
[M+K]+ 1187.5400 334.6
[M+H-H2O]+ 1131.5741 333.2
[M+HCOO]- 1193.5750 340.0
[M+CH3COO]- 1207.5907 341.5
[M+Na-2H]- 1169.5515 364.2
[M]+ 1148.5763 347.8
[M]- 1148.5773 347.8
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.