CID 129906912

Schembl19715320

Structural Information

Molecular Formula
C46H61N13O8
SMILES
CC[C@H](C)[C@H]1C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)N)C(=O)N)CC3=CNC4=CC=CC=C43)N5C=C(N=N5)CCC6=CC=CC=C6
InChI
InChI=1S/C46H61N13O8/c1-3-26(2)40-46(67)58-25-30(59-24-29(56-57-59)17-16-27-11-5-4-6-12-27)20-37(58)45(66)54-35(19-28-23-51-33-14-8-7-13-31(28)33)43(64)52-34(41(49)62)15-9-10-18-50-39(61)21-32(47)42(63)53-36(22-38(48)60)44(65)55-40/h4-8,11-14,23-24,26,30,32,34-37,40,51H,3,9-10,15-22,25,47H2,1-2H3,(H2,48,60)(H2,49,62)(H,50,61)(H,52,64)(H,53,63)(H,54,66)(H,55,65)/t26-,30-,32-,34-,35-,36-,37-,40-/m0/s1
InChIKey
MWZLPCAQVHGKEH-GDSKTZBZSA-N
Compound name
(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

923.4766 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.48388 271.4
[M+Na]+ 946.46582 276.2
[M-H]- 922.46932 258.6
[M+NH4]+ 941.51042 268.7
[M+K]+ 962.43976 263.3
[M+H-H2O]+ 906.47386 238.9
[M+HCOO]- 968.47480 269.2
[M+CH3COO]- 982.49045 271.8
[M+Na-2H]- 944.45127 263.2
[M]+ 923.47605 285.6
[M]- 923.47715 285.6
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

patents stripe