CID 85185256

Notoginsenoside b

Structural Information

Molecular Formula
C54H90O24
SMILES
CC(=C)C(=O)CCC(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(C(O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C54H90O24/c1-22(2)24(58)10-16-54(8,78-48-44(70)40(66)37(63)29(75-48)21-71-46-42(68)38(64)34(60)26(18-55)72-46)23-9-14-53(7)33(23)25(59)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(67)36(62)28(20-57)74-49)77-47-43(69)39(65)35(61)27(19-56)73-47/h23,25-49,55-57,59-70H,1,9-21H2,2-8H3
InChIKey
TXQLFMCRDJSJDN-UHFFFAOYSA-N
Compound name
6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

1122.5822 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1123.5895 324.8
[M+Na]+ 1145.5714 326.1
[M-H]- 1121.5749 323.2
[M+NH4]+ 1140.6160 325.4
[M+K]+ 1161.5454 322.9
[M+H-H2O]+ 1105.5795 321.8
[M+HCOO]- 1167.5804 325.4
[M+CH3COO]- 1181.5961 327.2
[M+Na-2H]- 1143.5569 351.4
[M]+ 1122.5817 325.1
[M]- 1122.5827 325.1
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