CID 381629

Nsc668451

Structural Information

Molecular Formula
C27H37N7O13
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NN
InChI
InChI=1S/C27H37N7O13/c28-34-26(45)18(8-11-23(41)42)33-25(44)17(7-10-22(39)40)32-24(43)16(6-9-21(37)38)31-20(36)13-29-19(35)12-30-27(46)47-14-15-4-2-1-3-5-15/h1-5,16-18H,6-14,28H2,(H,29,35)(H,30,46)(H,31,36)(H,32,43)(H,33,44)(H,34,45)(H,37,38)(H,39,40)(H,41,42)
InChIKey
HCHQWFUMLAMRPI-UHFFFAOYSA-N
Compound name
5-[[4-carboxy-1-[(4-carboxy-1-hydrazinyl-1-oxobutan-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.24493 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.25221 241.0
[M+Na]+ 690.23415 236.7
[M-H]- 666.23765 242.8
[M+NH4]+ 685.27875 241.9
[M+K]+ 706.20809 235.5
[M+H-H2O]+ 650.24219 220.2
[M+HCOO]- 712.24313 243.0
[M+CH3COO]- 726.25878 284.1
[M+Na-2H]- 688.21960 276.3
[M]+ 667.24438 269.1
[M]- 667.24548 269.1
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.