CID 5742849

His-phe-arg-trp-gly-ala-pro-val-nh2

Structural Information

Molecular Formula
C47H65N15O8
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C47H65N15O8/c1-26(2)39(40(49)64)61-45(69)37-16-10-18-62(37)46(70)27(3)57-38(63)24-55-42(66)36(20-29-22-54-33-14-8-7-13-31(29)33)60-43(67)34(15-9-17-53-47(50)51)58-44(68)35(19-28-11-5-4-6-12-28)59-41(65)32(48)21-30-23-52-25-56-30/h4-8,11-14,22-23,25-27,32,34-37,39,54H,9-10,15-21,24,48H2,1-3H3,(H2,49,64)(H,52,56)(H,55,66)(H,57,63)(H,58,68)(H,59,65)(H,60,67)(H,61,69)(H4,50,51,53)/t27-,32-,34-,35-,36-,37-,39-/m0/s1
InChIKey
BCGXMZLPSCDQOP-JNZLLMNJSA-N
Compound name
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

967.51404 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.52132 301.5
[M+Na]+ 990.50326 299.1
[M-H]- 966.50676 304.2
[M+NH4]+ 985.54786 303.4
[M+K]+ 1006.4772 304.7
[M+H-H2O]+ 950.51130 274.5
[M+HCOO]- 1012.5122 302.3
[M+CH3COO]- 1026.5279 303.7
[M+Na-2H]- 988.48871 328.7
[M]+ 967.51349 345.3
[M]- 967.51459 345.3
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.