CID 131753115

Koryoginsenoside r1

Structural Information

Molecular Formula
C46H76O15
SMILES
C/C=C/C(=O)OCC1C(C(C(C(O1)OC2CC3(C(CC(C4C3(CCC4C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C6(C2C(C(CC6)O)(C)C)C)C)O)O)O
InChI
InChI=1S/C46H76O15/c1-10-12-31(50)57-22-28-34(52)36(54)37(55)40(60-28)58-26-20-45(8)29(43(6)17-15-30(49)42(4,5)39(26)43)19-25(48)32-24(14-18-44(32,45)7)46(9,16-11-13-23(2)3)61-41-38(56)35(53)33(51)27(21-47)59-41/h10,12-13,24-30,32-41,47-49,51-56H,11,14-22H2,1-9H3/b12-10+
InChIKey
HMPXCABYJUUDEV-ZRDIBKRKSA-N
Compound name
[6-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

868.51843 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.52571 282.4
[M+Na]+ 891.50765 284.8
[M-H]- 867.51115 279.7
[M+NH4]+ 886.55225 282.9
[M+K]+ 907.48159 278.3
[M+H-H2O]+ 851.51569 272.5
[M+HCOO]- 913.51663 284.0
[M+CH3COO]- 927.53228 287.0
[M+Na-2H]- 889.49310 305.1
[M]+ 868.51788 285.4
[M]- 868.51898 285.4
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