CID 16219658

70967-90-7

Structural Information

Molecular Formula
C27H38N6O9
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCC(=O)OC
InChI
InChI=1S/C27H38N6O9/c1-15(2)23(26(38)30-18-8-10-19(11-9-18)33(40)41)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/h8-11,15-17,20,23H,6-7,12-14H2,1-5H3,(H,28,34)(H,29,36)(H,30,38)(H,31,37)/t16-,17-,20-,23-/m0/s1
InChIKey
VLVGCNNWNUERRZ-OSAZLGQLSA-N
Compound name
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]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

13
References

0
Patents

590.27 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27728 235.0
[M+Na]+ 613.25922 240.3
[M+NH4]+ 608.30382 230.9
[M+K]+ 629.23316 247.4
[M-H]- 589.26272 231.8
[M+Na-2H]- 611.24467 227.9
[M]+ 590.26945 237.1
[M]- 590.27055 237.1
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.