CID 16074156

Chembl378468

Structural Information

Molecular Formula
C34H56N12O6
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C34H56N12O6/c1-19(2)15-27(46-31(50)23(36)10-6-7-13-35)33(52)43-20(3)30(49)42-18-28(47)44-25(12-8-14-40-34(38)39)32(51)45-26(29(37)48)16-21-17-41-24-11-5-4-9-22(21)24/h4-5,9,11,17,19-20,23,25-27,41H,6-8,10,12-16,18,35-36H2,1-3H3,(H2,37,48)(H,42,49)(H,43,52)(H,44,47)(H,45,51)(H,46,50)(H4,38,39,40)/t20-,23-,25-,26-,27-/m0/s1
InChIKey
SUNPDQJDGHFTAE-UIGMUVSQSA-N
Compound name
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.4446 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.45188 267.8
[M+Na]+ 751.43382 265.6
[M-H]- 727.43732 269.8
[M+NH4]+ 746.47842 270.3
[M+K]+ 767.40776 269.7
[M+H-H2O]+ 711.44186 246.2
[M+HCOO]- 773.44280 270.3
[M+CH3COO]- 787.45845 272.8
[M+Na-2H]- 749.41927 305.3
[M]+ 728.44405 310.5
[M]- 728.44515 310.5
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.