CID 11979699

Ac-glu-asp-val-val-pro-azanval-4-nitro-phenyl ester

Structural Information

Molecular Formula
C36H52N8O14
SMILES
CCCN(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C36H52N8O14/c1-7-16-43(36(55)58-23-12-10-22(11-13-23)44(56)57)41-33(52)26-9-8-17-42(26)35(54)30(20(4)5)40-34(53)29(19(2)3)39-32(51)25(18-28(48)49)38-31(50)24(37-21(6)45)14-15-27(46)47/h10-13,19-20,24-26,29-30H,7-9,14-18H2,1-6H3,(H,37,45)(H,38,50)(H,39,51)(H,40,53)(H,41,52)(H,46,47)(H,48,49)/t24-,25-,26-,29-,30-/m0/s1
InChIKey
OKRFHYPBASVVOM-IJUWOWPVSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(4-nitrophenoxy)carbonyl-propylamino]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.3603 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.36758 266.1
[M+Na]+ 843.34952 261.8
[M-H]- 819.35302 273.7
[M+NH4]+ 838.39412 269.3
[M+K]+ 859.32346 259.8
[M+H-H2O]+ 803.35756 245.2
[M+HCOO]- 865.35850 269.7
[M+CH3COO]- 879.37415 301.3
[M+Na-2H]- 841.33497 308.1
[M]+ 820.35975 312.5
[M]- 820.36085 312.5
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.