CID 6481227

Ahkrkwlw

Structural Information

Molecular Formula
C55H81N17O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)N
InChI
InChI=1S/C55H81N17O9/c1-31(2)23-43(51(77)72-46(54(80)81)25-34-28-64-39-16-7-5-14-37(34)39)70-52(78)44(24-33-27-63-38-15-6-4-13-36(33)38)71-50(76)41(18-9-11-21-57)66-49(75)42(19-12-22-62-55(59)60)67-48(74)40(17-8-10-20-56)68-53(79)45(69-47(73)32(3)58)26-35-29-61-30-65-35/h4-7,13-16,27-32,40-46,63-64H,8-12,17-26,56-58H2,1-3H3,(H,61,65)(H,66,75)(H,67,74)(H,68,79)(H,69,73)(H,70,78)(H,71,76)(H,72,77)(H,80,81)(H4,59,60,62)/t32-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey
KPHDSGGNHKSXJH-MGSKDWTPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1123.6403 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1124.6476 329.4
[M+Na]+ 1146.6295 324.9
[M-H]- 1122.6330 332.2
[M+NH4]+ 1141.6741 330.3
[M+K]+ 1162.6035 331.6
[M+H-H2O]+ 1106.6376 301.9
[M+HCOO]- 1168.6385 328.3
[M+CH3COO]- 1182.6542 328.7
[M+Na-2H]- 1144.6150 359.1
[M]+ 1123.6398 369.0
[M]- 1123.6408 369.0
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.