CID 492453

Suc-asp-d-ser(o-bn)-phe(2-me)-val(3-me)-leu-hept-nh2

Structural Information

Molecular Formula
C47H67N7O13
SMILES
CCCC[C@@H](C(=O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@](C)(CC1=CC=CC=C1)NC(=O)[C@@H](COCC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C47H67N7O13/c1-8-9-20-31(38(60)40(48)61)50-41(62)32(23-28(2)3)51-44(65)39(46(4,5)6)53-45(66)47(7,25-29-16-12-10-13-17-29)54-43(64)34(27-67-26-30-18-14-11-15-19-30)52-42(63)33(24-37(58)59)49-35(55)21-22-36(56)57/h10-19,28,31-34,39H,8-9,20-27H2,1-7H3,(H2,48,61)(H,49,55)(H,50,62)(H,51,65)(H,52,63)(H,53,66)(H,54,64)(H,56,57)(H,58,59)/t31-,32-,33-,34+,39+,47-/m0/s1
InChIKey
CUHISLCFMIJZIN-HEEJHIFHSA-N
Compound name
(3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

937.4797 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.48698 284.2
[M+Na]+ 960.46892 281.9
[M-H]- 936.47242 292.0
[M+NH4]+ 955.51352 286.9
[M+K]+ 976.44286 274.4
[M+H-H2O]+ 920.47696 259.7
[M+HCOO]- 982.47790 287.1
[M+CH3COO]- 996.49355 332.5
[M+Na-2H]- 958.45437 324.8
[M]+ 937.47915 322.8
[M]- 937.48025 322.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.