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]+ 633.349376 219.2
[M+Na]+ 655.331318 231.1
[M-H]- 631.334824 230.3
[M+NH4]+ 650.375923 225.0
[M+K]+ 671.305258 225.3
[M+H-H2O]+ 615.339360 216.2
[M+HCOO]- 677.340301 208.7
[M+CH3COO]- 691.355951 273.3
[M+Na-2H]- 653.316766 209.5
[M]+ 632.34155142 208.4
[M]- 632.34264858 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