CID 163075857

Chembl4871370

Structural Information

Molecular Formula
C54H88O23
SMILES
CC(=O)O[C@@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@H]9[C@@]1([C@H](CC(C9)(C)C)O)CO)C
InChI
InChI=1S/C54H88O23/c1-23(58)71-34-17-53(8)24(25-15-49(2,3)16-32(60)54(25,34)22-57)9-10-31-51(6)13-12-33(50(4,5)30(51)11-14-52(31,53)7)75-47-43(77-46-42(68)39(65)36(62)27(18-55)72-46)38(64)29(21-70-47)74-48-44(40(66)37(63)28(19-56)73-48)76-45-41(67)35(61)26(59)20-69-45/h9,25-48,55-57,59-68H,10-22H2,1-8H3/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53+,54+/m0/s1
InChIKey
JKSHSWIFXSFAEK-PWSASYGWSA-N
Compound name
[(4S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1104.5717 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.5790 332.5
[M+Na]+ 1127.5609 334.0
[M-H]- 1103.5644 328.1
[M+NH4]+ 1122.6055 332.3
[M+K]+ 1143.5349 325.2
[M+H-H2O]+ 1087.5690 329.7
[M+HCOO]- 1149.5699 332.3
[M+CH3COO]- 1163.5856 333.9
[M+Na-2H]- 1125.5464 358.4
[M]+ 1104.5712 333.9
[M]- 1104.5722 333.9
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

No patent data available for this compound.