CID 16074497

Chembl379730

Structural Information

Molecular Formula
C39H63N13O8
SMILES
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)O
InChI
InChI=1S/C39H63N13O8/c1-21(2)31(37(59)48-27(12-6-7-15-40)35(57)51-32(22(3)53)33(42)55)50-36(58)29-14-9-17-52(29)38(60)28(18-23-20-46-25-11-5-4-10-24(23)25)49-34(56)26(47-30(54)19-41)13-8-16-45-39(43)44/h4-5,10-11,20-22,26-29,31-32,46,53H,6-9,12-19,40-41H2,1-3H3,(H2,42,55)(H,47,54)(H,48,59)(H,49,56)(H,50,58)(H,51,57)(H4,43,44,45)/t22-,26+,27+,28+,29+,31+,32+/m1/s1
InChIKey
IRTGKKSLYYRSOV-OLGMODCJSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

841.49225 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.49953 286.8
[M+Na]+ 864.48147 282.7
[M-H]- 840.48497 289.3
[M+NH4]+ 859.52607 288.4
[M+K]+ 880.45541 289.2
[M+H-H2O]+ 824.48951 262.7
[M+HCOO]- 886.49045 287.8
[M+CH3COO]- 900.50610 289.7
[M+Na-2H]- 862.46692 320.4
[M]+ 841.49170 326.1
[M]- 841.49280 326.1
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

patents stripe