CID 3036903

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

Structural Information

Molecular Formula
C47H80O17
SMILES
CC1CC2C(C[C@@H](C3[C@@]2(CC[C@@H]3[C@](C)(CCC=C(C)C)O)C)O)[C@@]4(C1C(C(CC4)[C@@]5([C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C)C
InChI
InChI=1S/C47H80O17/c1-21(2)10-9-13-46(8,59)23-11-14-44(6)24-16-22(3)39-43(4,5)30(12-15-45(39,7)25(24)17-26(50)31(23)44)47(64-41-37(57)32(52)27(51)20-60-41)40(36(56)34(54)29(19-49)63-47)62-42-38(58)35(55)33(53)28(18-48)61-42/h10,22-42,48-59H,9,11-20H2,1-8H3/t22?,23-,24?,25?,26-,27+,28+,29+,30?,31?,32-,33+,34+,35-,36-,37+,38+,39?,40+,41-,42-,44+,45+,46-,47-/m0/s1
InChIKey
LRAHEMDGLNXPKE-KBNHJXMZSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(10R,12S,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,6,10,14-pentamethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-6-(hydroxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.53955 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.54683 293.0
[M+Na]+ 939.52877 295.2
[M-H]- 915.53227 289.2
[M+NH4]+ 934.57337 293.4
[M+K]+ 955.50271 291.6
[M+H-H2O]+ 899.53681 286.4
[M+HCOO]- 961.53775 294.2
[M+CH3COO]- 975.55340 296.9
[M+Na-2H]- 937.51422 317.1
[M]+ 916.53900 294.5
[M]- 916.54010 294.5
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.