CID 11169690

Chembl190581

Structural Information

Molecular Formula
C32H42ClN5O7
SMILES
CC(C)C[C@H](CC(=O)[C@H](C(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C32H42ClN5O7/c1-20(2)16-23(18-28(39)29(21(3)4)36-32(42)37-12-14-45-15-13-37)30(40)35-27(17-22-8-6-5-7-9-22)31(41)34-26-11-10-24(38(43)44)19-25(26)33/h5-11,19-21,23,27,29H,12-18H2,1-4H3,(H,34,41)(H,35,40)(H,36,42)/t23-,27+,29+/m1/s1
InChIKey
SMCQQGXVLIMTBY-OVTKCHPXSA-N
Compound name
N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.2773 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.28458 249.7
[M+Na]+ 666.26652 242.0
[M-H]- 642.27002 255.0
[M+NH4]+ 661.31112 244.8
[M+K]+ 682.24046 238.3
[M+H-H2O]+ 626.27456 243.6
[M+HCOO]- 688.27550 255.5
[M+CH3COO]- 702.29115 268.1
[M+Na-2H]- 664.25197 243.2
[M]+ 643.27675 247.9
[M]- 643.27785 247.9
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.