CID 6320462

His-dnal-ala-trp-gly-lys-phe-val-nh2

Structural Information

Molecular Formula
C55H69N13O8
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H](CC4=CC=CC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N
InChI
InChI=1S/C55H69N13O8/c1-32(2)48(49(58)70)68-55(76)44(24-34-14-5-4-6-15-34)67-53(74)43(22-11-12-23-56)64-47(69)30-61-52(73)45(26-37-28-60-42-21-10-9-20-40(37)42)65-50(71)33(3)63-54(75)46(66-51(72)41(57)27-38-29-59-31-62-38)25-36-18-13-17-35-16-7-8-19-39(35)36/h4-10,13-21,28-29,31-33,41,43-46,48,60H,11-12,22-27,30,56-57H2,1-3H3,(H2,58,70)(H,59,62)(H,61,73)(H,63,75)(H,64,69)(H,65,71)(H,66,72)(H,67,74)(H,68,76)/t33-,41-,43-,44-,45-,46+,48-/m0/s1
InChIKey
UQXFFNJGSSMRCW-XTVABARUSA-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]propanoyl]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

1
References

0
Patents

1039.5392 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.5465 307.9
[M+Na]+ 1062.5284 308.9
[M-H]- 1038.5319 313.3
[M+NH4]+ 1057.5730 311.7
[M+K]+ 1078.5024 309.3
[M+H-H2O]+ 1022.5365 281.0
[M+HCOO]- 1084.5374 310.7
[M+CH3COO]- 1098.5531 312.0
[M+Na-2H]- 1060.5139 339.2
[M]+ 1039.5387 360.4
[M]- 1039.5397 360.4
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.