CID 6478313

Chembl1179705

Structural Information

Molecular Formula
C29H40N6O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=NC=CN1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H40N6O7/c1-4-41-26(37)13-11-21(10-12-24(30)36)33-27(38)23(17-25-31-14-15-32-25)34-28(39)22(16-19(2)3)35-29(40)42-18-20-8-6-5-7-9-20/h5-9,11,13-15,19,21-23H,4,10,12,16-18H2,1-3H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40)/b13-11+/t21-,22-,23-/m0/s1
InChIKey
RJKUUSNNGVHMST-BXQWANJWSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.29584 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.30312 238.9
[M+Na]+ 607.28506 232.7
[M-H]- 583.28856 239.4
[M+NH4]+ 602.32966 237.3
[M+K]+ 623.25900 233.1
[M+H-H2O]+ 567.29310 227.6
[M+HCOO]- 629.29404 252.3
[M+CH3COO]- 643.30969 263.5
[M+Na-2H]- 605.27051 230.3
[M]+ 584.29529 238.9
[M]- 584.29639 238.9
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.