CID 516530

Fwhpmhd

Structural Information

Molecular Formula
C46H56N12O10S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=CC=C6)N
InChI
InChI=1S/C46H56N12O10S/c1-69-15-13-33(41(62)55-35(18-28-22-48-24-51-28)43(64)57-37(46(67)68)20-39(59)60)53-44(65)38-12-7-14-58(38)45(66)36(19-29-23-49-25-52-29)56-42(63)34(17-27-21-50-32-11-6-5-10-30(27)32)54-40(61)31(47)16-26-8-3-2-4-9-26/h2-6,8-11,21-25,31,33-38,50H,7,12-20,47H2,1H3,(H,48,51)(H,49,52)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,57,64)(H,59,60)(H,67,68)/t31-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
WQQXFFXNOFNVJI-FCNDXCBGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

968.3963 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.40358 282.8
[M+Na]+ 991.38552 286.1
[M-H]- 967.38902 284.6
[M+NH4]+ 986.43012 286.1
[M+K]+ 1007.3595 287.2
[M+H-H2O]+ 951.39356 257.1
[M+HCOO]- 1013.3945 285.6
[M+CH3COO]- 1027.4102 287.5
[M+Na-2H]- 989.37097 293.5
[M]+ 968.39575 328.5
[M]- 968.39685 328.5
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.