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

0
Patents

978.5399 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.54718 300.2
[M+Na]+ 1001.5291 302.5
[M-H]- 977.53262 296.4
[M+NH4]+ 996.57372 300.3
[M+K]+ 1017.5031 298.3
[M+H-H2O]+ 961.53716 294.1
[M+HCOO]- 1023.5381 301.0
[M+CH3COO]- 1037.5538 303.5
[M+Na-2H]- 999.51457 323.2
[M]+ 978.53935 297.7
[M]- 978.54045 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.