CID 5482359

H-c-a-f-w-w

Structural Information

Molecular Formula
C43H48N10O6S
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC6=CN=CN6)N
InChI
InChI=1S/C43H48N10O6S/c1-25(49-43(59)38(23-60)53-40(56)33(44)18-29-21-45-24-48-29)39(55)51-36(15-26-9-3-2-4-10-26)42(58)52-37(17-28-20-47-35-14-8-6-12-32(28)35)41(57)50-30(22-54)16-27-19-46-34-13-7-5-11-31(27)34/h2-14,19-22,24-25,30,33,36-38,46-47,60H,15-18,23,44H2,1H3,(H,45,48)(H,49,59)(H,50,57)(H,51,55)(H,52,58)(H,53,56)/t25-,30-,33-,36-,37-,38-/m0/s1
InChIKey
JUMHQBLLQVYQKY-NVFLOWBLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.3479 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.35518 268.9
[M+Na]+ 855.33712 276.2
[M-H]- 831.34062 272.0
[M+NH4]+ 850.38172 274.3
[M+K]+ 871.31106 275.4
[M+H-H2O]+ 815.34516 245.6
[M+HCOO]- 877.34610 274.4
[M+CH3COO]- 891.36175 276.8
[M+Na-2H]- 853.32257 284.8
[M]+ 832.34735 321.5
[M]- 832.34845 321.5
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.