CID 3010039

His-d-val-arg-trp-gly-lys-phe-val-nh2

Structural Information

Molecular Formula
C58H76N16O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)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=CC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N
InChI
InChI=1S/C58H76N16O8/c1-34(2)50(51(61)76)74-57(82)46(26-35-14-4-3-5-15-35)72-54(79)44(22-10-11-24-59)69-49(75)32-67-53(78)47(28-38-30-66-43-21-9-8-20-41(38)43)73-55(80)45(23-13-25-65-58(62)63)70-56(81)48(71-52(77)42(60)29-39-31-64-33-68-39)27-37-18-12-17-36-16-6-7-19-40(36)37/h3-9,12,14-21,30-31,33-34,42,44-48,50,66H,10-11,13,22-29,32,59-60H2,1-2H3,(H2,61,76)(H,64,68)(H,67,78)(H,69,75)(H,70,81)(H,71,77)(H,72,79)(H,73,80)(H,74,82)(H4,62,63,65)/t42-,44-,45-,46-,47-,48+,50-/m0/s1
InChIKey
BWEUOEIQJNIDCL-UUYJBYTESA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1124.6031 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.6104 319.3
[M+Na]+ 1147.5923 317.7
[M-H]- 1123.5958 324.1
[M+NH4]+ 1142.6369 322.0
[M+K]+ 1163.5663 321.1
[M+H-H2O]+ 1107.6004 291.9
[M+HCOO]- 1169.6013 320.4
[M+CH3COO]- 1183.6170 321.2
[M+Na-2H]- 1145.5778 354.9
[M]+ 1124.6026 367.3
[M]- 1124.6036 367.3
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.