CID 472296

Boc-lys[(-co(ch2)2co-)]-phe-phe-lys-(ahi)

Structural Information

Molecular Formula
C48H63N7O9
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C48H63N7O9/c1-48(2,3)64-47(63)54-36-23-13-15-27-50-41(58)25-24-40(57)49-26-14-12-22-35(44(60)55-42-34-21-11-10-20-33(34)30-39(42)56)51-45(61)37(28-31-16-6-4-7-17-31)53-46(62)38(52-43(36)59)29-32-18-8-5-9-19-32/h4-11,16-21,35-39,42,56H,12-15,22-30H2,1-3H3,(H,49,57)(H,50,58)(H,51,61)(H,52,59)(H,53,62)(H,54,63)(H,55,60)/t35-,36-,37-,38-,39+,42-/m0/s1
InChIKey
XQGUFXXUMXLMSM-RPRJRVRASA-N
Compound name
tert-butyl N-[(2S,5S,8S,23S)-2,5-dibenzyl-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,6,14,17,24-pentaoxo-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.46875 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.47603 282.1
[M+Na]+ 904.45797 287.2
[M-H]- 880.46147 273.8
[M+NH4]+ 899.50257 280.3
[M+K]+ 920.43191 269.5
[M+H-H2O]+ 864.46601 246.7
[M+HCOO]- 926.46695 281.0
[M+CH3COO]- 940.48260 283.7
[M+Na-2H]- 902.44342 287.1
[M]+ 881.46820 295.3
[M]- 881.46930 295.3
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.