CID 156582005

Ncp-e4-l

Structural Information

Molecular Formula
C31H47N7O10
SMILES
CCC(C)C(C(=O)NC(CO)C(=O)N1CCC(C1C(=O)O)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C31H47N7O10/c1-4-16(2)25(29(45)36-22(15-39)30(46)38-12-11-17(3)26(38)31(47)48)37-28(44)21(9-10-23(33)41)35-24(42)14-34-27(43)20(32)13-18-5-7-19(40)8-6-18/h5-8,16-17,20-22,25-26,39-40H,4,9-15,32H2,1-3H3,(H2,33,41)(H,34,43)(H,35,42)(H,36,45)(H,37,44)(H,47,48)
InChIKey
YNQWIFGWOJAPAP-UHFFFAOYSA-N
Compound name
1-[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]-3-methylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.33844 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.34572 252.7
[M+Na]+ 700.32766 251.1
[M-H]- 676.33116 255.0
[M+NH4]+ 695.37226 254.6
[M+K]+ 716.30160 250.5
[M+H-H2O]+ 660.33570 231.3
[M+HCOO]- 722.33664 255.5
[M+CH3COO]- 736.35229 288.9
[M+Na-2H]- 698.31311 283.4
[M]+ 677.33789 285.0
[M]- 677.33899 285.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.