CID 171392417

Chebi:231317

Structural Information

Molecular Formula
C21H27N5O9
SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)OCC[C@](CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C21H27N5O9/c22-20(23)24-6-1-2-12-17(30)26-13(18(31)25-12)8-11-3-4-14(27)15(9-11)35-7-5-21(34,19(32)33)10-16(28)29/h3-4,8-9,12,27,34H,1-2,5-7,10H2,(H,25,31)(H,26,30)(H,28,29)(H,32,33)(H4,22,23,24)/b13-8-/t12-,21-/m0/s1
InChIKey
ASACMPPSCXBLGV-HXPFBCIMSA-N
Compound name
(2S)-2-[2-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]ethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.18088 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.18816 208.5
[M+Na]+ 516.17010 207.8
[M-H]- 492.17360 204.1
[M+NH4]+ 511.21470 207.1
[M+K]+ 532.14404 205.1
[M+H-H2O]+ 476.17814 199.5
[M+HCOO]- 538.17908 216.0
[M+CH3COO]- 552.19473 239.9
[M+Na-2H]- 514.15555 204.1
[M]+ 493.18033 201.8
[M]- 493.18143 201.8
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.