CID 4419977

70967-90-7

Structural Information

Molecular Formula
C27H38N6O9
SMILES
CC(C)C(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)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)
InChIKey
VLVGCNNWNUERRZ-UHFFFAOYSA-N
Compound name
methyl 4-[[1-[[1-[2-[[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 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

No patent data available for this compound.