CID 11480084

Amorphin

Structural Information

Molecular Formula
C34H40O16
SMILES
COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)OC
InChI
InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19+,23+,24+,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1
InChIKey
CMQOKNQYLSMKJC-ABEMJNOASA-N
Compound name
(1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

704.2316 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.23888 258.1
[M+Na]+ 727.22082 258.1
[M-H]- 703.22432 253.4
[M+NH4]+ 722.26542 258.9
[M+K]+ 743.19476 262.2
[M+H-H2O]+ 687.22886 255.9
[M+HCOO]- 749.22980 260.4
[M+CH3COO]- 763.24545 263.8
[M+Na-2H]- 725.20627 278.1
[M]+ 704.23105 266.9
[M]- 704.23215 266.9
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