CID 171392419

Chebi:231318

Structural Information

Molecular Formula
C22H29N5O9
SMILES
COC1=C(C=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
InChI
InChI=1S/C22H29N5O9/c1-35-15-5-4-12(10-16(15)36-8-6-22(34,20(32)33)11-17(28)29)9-14-19(31)26-13(18(30)27-14)3-2-7-25-21(23)24/h4-5,9-10,13,34H,2-3,6-8,11H2,1H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33)(H4,23,24,25)/b14-9-/t13-,22-/m0/s1
InChIKey
BUJDLXRUMPBPNI-SDJURFEUSA-N
Compound name
(2S)-2-[2-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-methoxyphenoxy]ethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.19653 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.20381 212.3
[M+Na]+ 530.18575 211.6
[M-H]- 506.18925 209.1
[M+NH4]+ 525.23035 211.1
[M+K]+ 546.15969 209.3
[M+H-H2O]+ 490.19379 202.9
[M+HCOO]- 552.19473 221.0
[M+CH3COO]- 566.21038 244.3
[M+Na-2H]- 528.17120 208.0
[M]+ 507.19598 207.7
[M]- 507.19708 207.7
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.