CID 485331

H-c-k-f-w-p

Structural Information

Molecular Formula
C40H52N10O6S
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC5=CN=CN5)N)C=O
InChI
InChI=1S/C40H52N10O6S/c41-15-7-6-14-32(46-39(55)35(23-57)49-36(52)30(42)19-27-21-43-24-45-27)37(53)47-33(17-25-9-2-1-3-10-25)38(54)48-34(40(56)50-16-8-11-28(50)22-51)18-26-20-44-31-13-5-4-12-29(26)31/h1-5,9-10,12-13,20-22,24,28,30,32-35,44,57H,6-8,11,14-19,23,41-42H2,(H,43,45)(H,46,55)(H,47,53)(H,48,54)(H,49,52)/t28-,30-,32-,33-,34-,35-/m0/s1
InChIKey
HQARGLXUYOCMJC-OSVYGZBNSA-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)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

800.3792 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.38648 269.3
[M+Na]+ 823.36842 274.5
[M-H]- 799.37192 270.1
[M+NH4]+ 818.41302 273.2
[M+K]+ 839.34236 275.1
[M+H-H2O]+ 783.37646 245.9
[M+HCOO]- 845.37740 273.3
[M+CH3COO]- 859.39305 275.9
[M+Na-2H]- 821.35387 284.6
[M]+ 800.37865 313.5
[M]- 800.37975 313.5
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.