CID 46173817

Deoxypumiloside

Structural Information

Molecular Formula
C26H28N2O8
SMILES
C=C[C@@H]1[C@@H]2C[C@H]3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=CO[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1
InChIKey
BNDDTTIRGZIQSE-ZEZHKYRDSA-N
Compound name
(1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

496.18457 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.19185 220.3
[M+Na]+ 519.17379 230.7
[M+NH4]+ 514.21839 224.7
[M+K]+ 535.14773 228.4
[M-H]- 495.17729 223.9
[M+Na-2H]- 517.15924 215.6
[M]+ 496.18402 222.4
[M]- 496.18512 222.4
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