CID 3010048

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

Structural Information

Molecular Formula
C55H79N17O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C55H79N17O8/c1-32(2)47(48(59)74)72-53(79)42(20-8-10-23-57)68-51(77)41(19-7-9-22-56)67-46(73)30-65-50(76)44(26-35-28-64-40-18-6-5-17-38(35)40)71-52(78)43(21-12-24-63-55(60)61)69-54(80)45(70-49(75)39(58)27-36-29-62-31-66-36)25-34-15-11-14-33-13-3-4-16-37(33)34/h3-6,11,13-18,28-29,31-32,39,41-45,47,64H,7-10,12,19-27,30,56-58H2,1-2H3,(H2,59,74)(H,62,66)(H,65,76)(H,67,73)(H,68,77)(H,69,80)(H,70,75)(H,71,78)(H,72,79)(H4,60,61,63)/t39-,41-,42-,43-,44-,45-,47-/m0/s1
InChIKey
NVLHTFLQHCJLEY-XOGRAZIMSA-N
Compound name
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-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]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1105.6298 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.6371 320.4
[M+Na]+ 1128.6190 316.6
[M-H]- 1104.6225 323.8
[M+NH4]+ 1123.6636 321.9
[M+K]+ 1144.5930 321.9
[M+H-H2O]+ 1088.6271 293.6
[M+HCOO]- 1150.6280 320.2
[M+CH3COO]- 1164.6437 320.9
[M+Na-2H]- 1126.6045 356.6
[M]+ 1105.6293 362.8
[M]- 1105.6303 362.8
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.