CID 10346314

Pumiloside

Structural Information

Molecular Formula
C26H28N2O9
SMILES
C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4
InChI
InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1
InChIKey
ODQBQUXGRYBRTP-FWMZWJSFSA-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(11),4,6,8,15-pentaene-10,14-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

6
Patents

512.1795 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.18678 219.0
[M+Na]+ 535.16872 224.0
[M-H]- 511.17222 220.9
[M+NH4]+ 530.21332 221.9
[M+K]+ 551.14266 220.7
[M+H-H2O]+ 495.17676 210.3
[M+HCOO]- 557.17770 217.4
[M+CH3COO]- 571.19335 222.8
[M+Na-2H]- 533.15417 215.4
[M]+ 512.17895 217.0
[M]- 512.18005 217.0
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