CID 485325

H-c-k-f-w-g

Structural Information

Molecular Formula
C37H48N10O6S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C37H48N10O6S/c38-13-7-6-12-29(44-37(53)32(21-54)47-33(49)27(39)18-25-20-40-22-43-25)35(51)45-30(16-23-8-2-1-3-9-23)36(52)46-31(34(50)41-14-15-48)17-24-19-42-28-11-5-4-10-26(24)28/h1-5,8-11,15,19-20,22,27,29-32,42,54H,6-7,12-14,16-18,21,38-39H2,(H,40,43)(H,41,50)(H,44,53)(H,45,51)(H,46,52)(H,47,49)/t27-,29-,30-,31-,32-/m0/s1
InChIKey
IJKAKILDJPEQDD-QDNWXXHKSA-N
Compound name
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.3479 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.35518 268.7
[M+Na]+ 783.33712 273.2
[M-H]- 759.34062 269.7
[M+NH4]+ 778.38172 272.6
[M+K]+ 799.31106 272.5
[M+H-H2O]+ 743.34516 246.0
[M+HCOO]- 805.34610 272.8
[M+CH3COO]- 819.36175 275.4
[M+Na-2H]- 781.32257 290.2
[M]+ 760.34735 314.9
[M]- 760.34845 314.9
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.