CID 155802321

13-o-(beta-galactosyl)-porphyra-334

Structural Information

Molecular Formula
C20H32N2O13
SMILES
C[C@H]([C@@H](C(=O)O)NC1=C(C(=NCC(=O)O)C[C@](C1)(CO)O)OC)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C20H32N2O13/c1-8(34-19-16(29)15(28)14(27)11(6-23)35-19)13(18(30)31)22-10-4-20(32,7-24)3-9(17(10)33-2)21-5-12(25)26/h8,11,13-16,19,22-24,27-29,32H,3-7H2,1-2H3,(H,25,26)(H,30,31)/t8-,11-,13+,14+,15+,16-,19-,20+/m1/s1
InChIKey
TVAHPFBWVIRAPV-CQRDSGTRSA-N
Compound name
(2S,3R)-2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.19043 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.19771 209.1
[M+Na]+ 531.17965 209.5
[M-H]- 507.18315 205.3
[M+NH4]+ 526.22425 209.4
[M+K]+ 547.15359 205.7
[M+H-H2O]+ 491.18769 195.6
[M+HCOO]- 553.18863 211.8
[M+CH3COO]- 567.20428 240.4
[M+Na-2H]- 529.16510 236.1
[M]+ 508.18988 217.3
[M]- 508.19098 217.3
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

No patent data available for this compound.