CID 155802319

5-[[3-[4-carboxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butyl]imino-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid

Structural Information

Molecular Formula
C34H52N4O15
SMILES
COC1=C(CC(CC1=NCCCC(C(=O)O)NC2=C(C(=O)CC(C2)(CO)O)OC)(CO)O)NCCCC(C(=O)O)NC3=C(C(=O)CC(C3)(CO)O)OC
InChI
InChI=1S/C34H52N4O15/c1-51-27-21(35-8-4-6-19(30(44)45)37-23-12-33(49,17-40)14-25(42)28(23)52-2)10-32(48,16-39)11-22(27)36-9-5-7-20(31(46)47)38-24-13-34(50,18-41)15-26(43)29(24)53-3/h19-20,35,37-41,48-50H,4-18H2,1-3H3,(H,44,45)(H,46,47)
InChIKey
SAEJXBKGZRJMFO-UHFFFAOYSA-N
Compound name
5-[[3-[4-carboxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butyl]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

756.3429 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.35018 245.5
[M+Na]+ 779.33212 247.0
[M-H]- 755.33562 243.9
[M+NH4]+ 774.37672 246.2
[M+K]+ 795.30606 239.3
[M+H-H2O]+ 739.34016 228.5
[M+HCOO]- 801.34110 247.8
[M+CH3COO]- 815.35675 251.5
[M+Na-2H]- 777.31757 277.3
[M]+ 756.34235 256.8
[M]- 756.34345 256.8
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.