CID 6320461

Chembl268795

Structural Information

Molecular Formula
C48H70N16O8
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)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=CN=CN4)N
InChI
InChI=1S/C48H70N16O8/c1-27(2)40(41(51)66)64-47(72)37(20-29-12-5-4-6-13-29)62-45(70)35(16-9-10-18-49)60-39(65)25-57-44(69)38(21-30-23-56-34-15-8-7-14-32(30)34)63-46(71)36(17-11-19-55-48(52)53)61-42(67)28(3)59-43(68)33(50)22-31-24-54-26-58-31/h4-8,12-15,23-24,26-28,33,35-38,40,56H,9-11,16-22,25,49-50H2,1-3H3,(H2,51,66)(H,54,58)(H,57,69)(H,59,68)(H,60,65)(H,61,67)(H,62,70)(H,63,71)(H,64,72)(H4,52,53,55)/t28-,33-,35-,36-,37-,38-,40-/m0/s1
InChIKey
UTGXIFLHQVQKOL-VXRRIGRTSA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]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

998.5563 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.56358 310.1
[M+Na]+ 1021.5455 305.7
[M-H]- 997.54902 313.2
[M+NH4]+ 1016.5901 311.4
[M+K]+ 1037.5195 310.8
[M+H-H2O]+ 981.55356 283.3
[M+HCOO]- 1043.5545 310.1
[M+CH3COO]- 1057.5702 311.2
[M+Na-2H]- 1019.5310 344.7
[M]+ 998.55575 352.4
[M]- 998.55685 352.4
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.