CID 171990289

586-da maa

Structural Information

Molecular Formula
C26H42N4O11
SMILES
COC1=C(CC(CC1=NCCCC(C(=O)O)N)(CO)O)NCCCC(C(=O)O)NC2=C(C(=O)CC(C2)(CO)O)OC
InChI
InChI=1S/C26H42N4O11/c1-40-21-17(28-7-3-5-15(27)23(34)35)9-25(38,13-31)10-18(21)29-8-4-6-16(24(36)37)30-19-11-26(39,14-32)12-20(33)22(19)41-2/h15-16,29-32,38-39H,3-14,27H2,1-2H3,(H,34,35)(H,36,37)
InChIKey
GLWLWAYOMIEVPH-UHFFFAOYSA-N
Compound name
5-[[3-(4-amino-4-carboxybutyl)imino-5-hydroxy-5-(hydroxymethyl)-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

586.28503 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.29231 220.0
[M+Na]+ 609.27425 222.0
[M-H]- 585.27775 217.3
[M+NH4]+ 604.31885 221.0
[M+K]+ 625.24819 216.3
[M+H-H2O]+ 569.28229 203.4
[M+HCOO]- 631.28323 223.1
[M+CH3COO]- 645.29888 262.7
[M+Na-2H]- 607.25970 250.5
[M]+ 586.28448 234.4
[M]- 586.28558 234.4
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.