CID 131751046

Notoginsenoside e

Structural Information

Molecular Formula
C48H82O20
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(C/C=C/C(C)(C)OO)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
InChI
InChI=1S/C48H82O20/c1-43(2,68-61)13-9-14-48(8,67-41-38(60)35(57)32(54)25(20-50)63-41)22-10-16-47(7)30(22)23(52)18-28-45(5)15-12-29(44(3,4)27(45)11-17-46(28,47)6)65-42-39(36(58)33(55)26(21-51)64-42)66-40-37(59)34(56)31(53)24(19-49)62-40/h9,13,22-42,49-61H,10-12,14-21H2,1-8H3/b13-9+
InChIKey
QIJZJJDYRMOHTP-UKTHLTGXSA-N
Compound name
2-[2-[[17-[(E)-6-hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

978.5399 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.547176 300.2
[M+Na]+ 1001.529118 302.5
[M-H]- 977.532624 296.4
[M+NH4]+ 996.573723 300.3
[M+K]+ 1017.503058 298.3
[M+H-H2O]+ 961.537160 294.1
[M+HCOO]- 1023.538101 301.0
[M+CH3COO]- 1037.553751 303.5
[M+Na-2H]- 999.514566 323.2
[M]+ 978.53935142 297.7
[M]- 978.54044858 297.7
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.