CID 3010032

Chembl412778

Structural Information

Molecular Formula
C47H68N16O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)CNC(=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=CC=C3)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C47H68N16O8/c1-27(2)40(41(50)66)63-39(65)25-56-43(68)34(15-8-9-17-48)59-38(64)24-57-44(69)37(20-29-22-55-33-14-7-6-13-31(29)33)62-45(70)35(16-10-18-54-47(51)52)60-46(71)36(19-28-11-4-3-5-12-28)61-42(67)32(49)21-30-23-53-26-58-30/h3-7,11-14,22-23,26-27,32,34-37,40,55H,8-10,15-21,24-25,48-49H2,1-2H3,(H2,50,66)(H,53,58)(H,56,68)(H,57,69)(H,59,64)(H,60,71)(H,61,67)(H,62,70)(H,63,65)(H4,51,52,54)/t32-,34-,35-,36-,37-,40-/m0/s1
InChIKey
DSZZIFRYDHSFEC-XLCZDMCESA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

984.5406 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.54788 305.5
[M+Na]+ 1007.5298 301.3
[M-H]- 983.53332 307.8
[M+NH4]+ 1002.5744 306.7
[M+K]+ 1023.5038 306.8
[M+H-H2O]+ 967.53786 278.9
[M+HCOO]- 1029.5388 305.4
[M+CH3COO]- 1043.5545 306.7
[M+Na-2H]- 1005.5153 339.5
[M]+ 984.54005 346.8
[M]- 984.54115 346.8
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.