CID 171990430

3-aminocyclohexen-1-one and 1,3-diaminocyclohexen linked to 2-o-(beta-xylopyranosyl)-beta-galactopyranoside (880)

Structural Information

Molecular Formula
C37H60N4O20
SMILES
COC1=C(CC(CC1=O)(CO)O)NC(CCCNC2=C(C(=NCCCC(C(=O)O)N)CC(C2)(COC3C(C(C(C(O3)COC4C(C(C(O4)CO)O)O)O)O)O)O)OC)C(=O)O
InChI
InChI=1S/C37H60N4O20/c1-56-30-19(39-7-3-5-17(38)32(50)51)9-37(55,16-59-35-29(49)27(47)26(46)24(61-35)14-58-34-28(48)25(45)23(13-42)60-34)10-20(30)40-8-4-6-18(33(52)53)41-21-11-36(54,15-43)12-22(44)31(21)57-2/h17-18,23-29,34-35,40-43,45-49,54-55H,3-16,38H2,1-2H3,(H,50,51)(H,52,53)
InChIKey
SROYIHJTAKNMPX-UHFFFAOYSA-N
Compound name
5-[[3-(4-amino-4-carboxybutyl)imino-5-[[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methoxycyclohexen-1-yl]amino]-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.38007 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.38735 278.8
[M+Na]+ 903.36929 277.0
[M-H]- 879.37279 277.7
[M+NH4]+ 898.41389 278.9
[M+K]+ 919.34323 279.1
[M+H-H2O]+ 863.37733 266.6
[M+HCOO]- 925.37827 279.5
[M+CH3COO]- 939.39392 282.4
[M+Na-2H]- 901.35474 309.2
[M]+ 880.37952 283.5
[M]- 880.38062 283.5
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.