CID 131752002

Assamsaponin j

Structural Information

Molecular Formula
C66H96O27
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(C(C9OC(=O)/C=C/C1=CC=CC=C1)OC(=O)C)(C)C)CO)OC(=O)C)C)C)C)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19-16-32-14-12-11-13-15-32)66(34,28-68)40(85-30(2)69)25-65(33,64)10/h11-17,19,29,34-40,42-55,57-60,67-68,71,73-80H,18,20-28H2,1-10H3,(H,81,82)/b19-16+
InChIKey
WMDYPPZNMOEMLX-KNTRCKAVSA-N
Compound name
6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1320.6139 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1321.6212 368.8
[M+Na]+ 1343.6031 370.8
[M-H]- 1319.6066 369.5
[M+NH4]+ 1338.6477 369.7
[M+K]+ 1359.5771 358.3
[M+H-H2O]+ 1303.6112 363.9
[M+HCOO]- 1365.6121 368.8
[M+CH3COO]- 1379.6278 369.4
[M+Na-2H]- 1341.5886 395.7
[M]+ 1320.6134 375.6
[M]- 1320.6144 375.6
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