CID 493584

Chembl68459

Structural Information

Molecular Formula
C29H40N8O8
SMILES
CC(C)(C)OC(=O)N[C@@H](COCC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C29H40N8O8/c1-29(2,3)45-28(41)36-23(18-44-17-19-8-5-4-6-9-19)25(39)33-16-24(38)35-22(10-7-15-32-27(30)31)26(40)34-20-11-13-21(14-12-20)37(42)43/h4-6,8-9,11-14,22-23H,7,10,15-18H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)(H,36,41)(H4,30,31,32)/t22-,23-/m0/s1
InChIKey
VVLVMZUTZYDQNL-GOTSBHOMSA-N
Compound name
tert-butyl N-[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.29694 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.30422 236.6
[M+Na]+ 651.28616 238.9
[M-H]- 627.28966 239.7
[M+NH4]+ 646.33076 245.8
[M+K]+ 667.26010 235.9
[M+H-H2O]+ 611.29420 218.3
[M+HCOO]- 673.29514 232.2
[M+CH3COO]- 687.31079 274.2
[M+Na-2H]- 649.27161 280.0
[M]+ 628.29639 283.8
[M]- 628.29749 283.8
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.