CID 492455

(2-naphthyl)-ac-asp-glu-phe(2-me)-val(3-me)-leu-hept-nh2

Structural Information

Molecular Formula
C50H67N7O12
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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C50H67N7O12/c1-8-9-19-34(41(63)43(51)64)53-44(65)36(24-29(2)3)55-47(68)42(49(4,5)6)56-48(69)50(7,28-30-15-11-10-12-16-30)57-46(67)35(22-23-39(59)60)54-45(66)37(27-40(61)62)52-38(58)26-31-20-21-32-17-13-14-18-33(32)25-31/h10-18,20-21,25,29,34-37,42H,8-9,19,22-24,26-28H2,1-7H3,(H2,51,64)(H,52,58)(H,53,65)(H,54,66)(H,55,68)(H,56,69)(H,57,67)(H,59,60)(H,61,62)/t34-,35-,36-,37-,42+,50-/m0/s1
InChIKey
CIEMBPVHWMVWBB-BCFGBGIWSA-N
Compound name
(4S)-5-[[(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]-4-[[(2S)-3-carboxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

957.48474 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.49202 288.7
[M+Na]+ 980.47396 287.6
[M-H]- 956.47746 297.0
[M+NH4]+ 975.51856 292.1
[M+K]+ 996.44790 280.0
[M+H-H2O]+ 940.48200 264.2
[M+HCOO]- 1002.4829 292.2
[M+CH3COO]- 1016.4986 294.4
[M+Na-2H]- 978.45941 329.4
[M]+ 957.48419 331.6
[M]- 957.48529 331.6
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.