CID 5288818

Menogaril

Structural Information

Molecular Formula
C28H31NO10
SMILES
C[C@@]1(C[C@H](C2=C(C3=C(C=C2C1)C(=O)C4=C5C(=CC(=C4C3=O)O)[C@@]6([C@@H]([C@H]([C@@H]([C@H](O5)O6)O)N(C)C)O)C)O)OC)O
InChI
InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1
InChIKey
LWYJUZBXGAFFLP-OCNCTQISSA-N
Compound name
(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

112
References

19590
Patents

541.1948 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.20208 223.8
[M+Na]+ 564.18402 230.4
[M-H]- 540.18752 225.3
[M+NH4]+ 559.22862 232.6
[M+K]+ 580.15796 231.8
[M+H-H2O]+ 524.19206 214.5
[M+HCOO]- 586.19300 221.4
[M+CH3COO]- 600.20865 258.9
[M+Na-2H]- 562.16947 252.4
[M]+ 541.19425 227.9
[M]- 541.19535 227.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.