CID 6478256

Chembl97030

Structural Information

Molecular Formula
C32H43N4O11P
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H43N4O11P/c1-4-45-29(38)17-13-24(12-16-28(33)37)34-30(39)27(19-22-10-14-25(15-11-22)47-48(42,43)44)35-31(40)26(18-21(2)3)36-32(41)46-20-23-8-6-5-7-9-23/h5-11,13-15,17,21,24,26-27H,4,12,16,18-20H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)(H,36,41)(H2,42,43,44)/b17-13+/t24-,26-,27-/m0/s1
InChIKey
LMCYZFDDNCBXEA-NLFUWUDLSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

690.2666 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.27388 227.9
[M+Na]+ 713.25582 242.0
[M-H]- 689.25932 242.7
[M+NH4]+ 708.30042 240.4
[M+K]+ 729.22976 231.6
[M+H-H2O]+ 673.26386 222.2
[M+HCOO]- 735.26480 223.2
[M+CH3COO]- 749.28045 281.6
[M+Na-2H]- 711.24127 272.5
[M]+ 690.26605 271.2
[M]- 690.26715 271.2
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.