CID 5277659

Schembl14190665

Structural Information

Molecular Formula
C32H48N4O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N=C(N)N)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C32H48N4O9/c1-2-3-4-7-10-13-24(37)14-11-8-5-6-9-12-15-25(32(45,30(43)44)21-27(38)39)28(40)36-26(29(41)42)20-22-16-18-23(19-17-22)35-31(33)34/h12,15-19,25-26,45H,2-11,13-14,20-21H2,1H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)(H4,33,34,35)/b15-12+/t25-,26+,32+/m1/s1
InChIKey
AKAIYFBOIQOQAW-XWOIFQSUSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(diaminomethylideneamino)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

632.3421 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.34938 219.2
[M+Na]+ 655.33132 231.1
[M-H]- 631.33482 230.3
[M+NH4]+ 650.37592 225.0
[M+K]+ 671.30526 225.3
[M+H-H2O]+ 615.33936 216.2
[M+HCOO]- 677.34030 208.7
[M+CH3COO]- 691.35595 273.3
[M+Na-2H]- 653.31677 209.5
[M]+ 632.34155 208.4
[M]- 632.34265 208.4
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

patents stripe