CID 485317

H-c-k-f-w-i

Structural Information

Molecular Formula
C41H56N10O6S
SMILES
CC[C@H](C)[C@@H](C=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C41H56N10O6S/c1-3-25(2)35(22-52)50-40(56)34(18-27-20-45-31-14-8-7-13-29(27)31)49-39(55)33(17-26-11-5-4-6-12-26)48-38(54)32(15-9-10-16-42)47-41(57)36(23-58)51-37(53)30(43)19-28-21-44-24-46-28/h4-8,11-14,20-22,24-25,30,32-36,45,58H,3,9-10,15-19,23,42-43H2,1-2H3,(H,44,46)(H,47,57)(H,48,54)(H,49,55)(H,50,56)(H,51,53)/t25-,30-,32-,33-,34-,35+,36-/m0/s1
InChIKey
GQRWYUUWKVYSRS-QLXMBDCRSA-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-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-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

816.4105 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.41778 280.4
[M+Na]+ 839.39972 284.6
[M-H]- 815.40322 283.1
[M+NH4]+ 834.44432 284.7
[M+K]+ 855.37366 282.9
[M+H-H2O]+ 799.40776 257.1
[M+HCOO]- 861.40870 284.6
[M+CH3COO]- 875.42435 286.9
[M+Na-2H]- 837.38517 304.0
[M]+ 816.40995 330.5
[M]- 816.41105 330.5
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.