CID 171392423

Chebi:231320

Structural Information

Molecular Formula
C26H34N6O12
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)N[C@@H](CC(=O)O)C(=O)O)(C(=O)O)O
InChI
InChI=1S/C26H34N6O12/c1-43-17-5-4-13(9-15-22(37)31-14(21(36)32-15)3-2-7-29-25(27)28)10-18(17)44-8-6-26(42,24(40)41)12-19(33)30-16(23(38)39)11-20(34)35/h4-5,9-10,14,16,42H,2-3,6-8,11-12H2,1H3,(H,30,33)(H,31,37)(H,32,36)(H,34,35)(H,38,39)(H,40,41)(H4,27,28,29)/b15-9-/t14-,16-,26-/m0/s1
InChIKey
IABQXZUJTXTZCL-WYVHLVFMSA-N
Compound name
(2S)-2-[[(3S)-3-carboxy-5-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-methoxyphenoxy]-3-hydroxypentanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.22345 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.23073 226.8
[M+Na]+ 645.21267 225.8
[M-H]- 621.21617 222.3
[M+NH4]+ 640.25727 226.3
[M+K]+ 661.18661 220.0
[M+H-H2O]+ 605.22071 207.1
[M+HCOO]- 667.22165 228.1
[M+CH3COO]- 681.23730 268.9
[M+Na-2H]- 643.19812 250.4
[M]+ 622.22290 242.0
[M]- 622.22400 242.0
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.