CID 5487286

Meo-suc-ala-ala-pro-val-na

Structural Information

Molecular Formula
C27H38N6O9
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(=O)[C@H](C(C)C)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCC(=O)OC
InChI
InChI=1S/C27H38N6O9/c1-15(2)23(30-18-8-10-19(11-9-18)33(40)41)26(38)31-25(37)20-7-6-14-32(20)27(39)17(4)29-24(36)16(3)28-21(34)12-13-22(35)42-5/h8-11,15-17,20,23,30H,6-7,12-14H2,1-5H3,(H,28,34)(H,29,36)(H,31,37,38)/t16-,17-,20-,23-/m0/s1
InChIKey
JWYKDZIEIWGSBN-OSAZLGQLSA-N
Compound name
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

8
Patents

590.27 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27728 231.9
[M+Na]+ 613.25922 251.7
[M-H]- 589.26272 250.6
[M+NH4]+ 608.30382 250.1
[M+K]+ 629.23316 242.6
[M+H-H2O]+ 573.26726 229.9
[M+HCOO]- 635.26820 226.6
[M+CH3COO]- 649.28385 260.4
[M+Na-2H]- 611.24467 226.2
[M]+ 590.26945 221.2
[M]- 590.27055 221.2
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

patents stripe