CID 72715806

Pv-267

Structural Information

Molecular Formula
C40H57N9O6
SMILES
CC(C)[C@@H](C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)C4CCCCC4)NC(=O)C
InChI
InChI=1S/C40H57N9O6/c1-25(2)35(45-26(3)50)39(55)48(30-17-8-5-9-18-30)24-34(51)46-31(19-12-20-44-40(42)43)38(54)49-23-29-16-11-10-15-28(29)22-33(49)37(53)47-32(36(41)52)21-27-13-6-4-7-14-27/h4,6-7,10-11,13-16,25,30-33,35H,5,8-9,12,17-24H2,1-3H3,(H2,41,52)(H,45,50)(H,46,51)(H,47,53)(H4,42,43,44)/t31-,32-,33-,35-/m0/s1
InChIKey
NRHMIZFGJDOCJV-TUCRWICHSA-N
Compound name
(3S)-2-[(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

759.4432 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.45048 272.8
[M+Na]+ 782.43242 272.4
[M-H]- 758.43592 274.5
[M+NH4]+ 777.47702 275.3
[M+K]+ 798.40636 268.7
[M+H-H2O]+ 742.44046 249.4
[M+HCOO]- 804.44140 275.8
[M+CH3COO]- 818.45705 316.1
[M+Na-2H]- 780.41787 309.9
[M]+ 759.44265 316.0
[M]- 759.44375 316.0
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