CID 95566043

165174-58-3

Structural Information

Molecular Formula
C25H32N6O11
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCC(=O)O
InChI
InChI=1S/C25H32N6O11/c1-13(26-19(32)9-10-20(33)34)22(37)27-14(2)25(40)30-11-3-4-18(30)24(39)29-17(12-21(35)36)23(38)28-15-5-7-16(8-6-15)31(41)42/h5-8,13-14,17-18H,3-4,9-12H2,1-2H3,(H,26,32)(H,27,37)(H,28,38)(H,29,39)(H,33,34)(H,35,36)/t13-,14-,17-,18-/m0/s1
InChIKey
MBLUIJQGADPFTG-USJZOSNVSA-N
Compound name
(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2129 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.22018 225.2
[M+Na]+ 615.20212 224.7
[M-H]- 591.20562 228.7
[M+NH4]+ 610.24672 228.5
[M+K]+ 631.17606 223.1
[M+H-H2O]+ 575.21016 206.7
[M+HCOO]- 637.21110 230.1
[M+CH3COO]- 651.22675 255.6
[M+Na-2H]- 613.18757 259.9
[M]+ 592.21235 266.0
[M]- 592.21345 266.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.