CID 485318

H-c-k-f-w-f

Structural Information

Molecular Formula
C44H54N10O6S
SMILES
C1=CC=C(C=C1)C[C@@H](C=O)NC(=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
InChI
InChI=1S/C44H54N10O6S/c45-18-10-9-17-36(51-44(60)39(26-61)54-40(56)34(46)22-31-24-47-27-49-31)41(57)52-37(20-29-13-5-2-6-14-29)43(59)53-38(21-30-23-48-35-16-8-7-15-33(30)35)42(58)50-32(25-55)19-28-11-3-1-4-12-28/h1-8,11-16,23-25,27,32,34,36-39,48,61H,9-10,17-22,26,45-46H2,(H,47,49)(H,50,58)(H,51,60)(H,52,57)(H,53,59)(H,54,56)/t32-,34-,36-,37-,38-,39-/m0/s1
InChIKey
RCGDGOJLHJEUPM-COGLVYKBSA-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-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]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

850.39484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.40212 281.8
[M+Na]+ 873.38406 287.5
[M-H]- 849.38756 284.8
[M+NH4]+ 868.42866 286.6
[M+K]+ 889.35800 285.4
[M+H-H2O]+ 833.39210 257.7
[M+HCOO]- 895.39304 286.5
[M+CH3COO]- 909.40869 288.7
[M+Na-2H]- 871.36951 304.9
[M]+ 850.39429 333.7
[M]- 850.39539 333.7
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.