CID 129907451

(3s,6s,9s,15s,18s,21s,23s)-9-amino-6-(2-amino-2-oxo-ethyl)-18-(1h-indol-3-ylmethyl)-3-[(1s)-1-methylpropyl]-2,5,8,11,17,20-hexaoxo-23-(4-phenethyltriazol-1-yl)-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide

Structural Information

Molecular Formula
C44H57N13O8
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](CCNC(=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/C44H57N13O8/c1-3-24(2)38-44(65)56-23-28(57-22-27(54-55-57)14-13-25-9-5-4-6-10-25)18-35(56)43(64)52-33(17-26-21-49-31-12-8-7-11-29(26)31)41(62)50-32(39(47)60)15-16-48-37(59)19-30(45)40(61)51-34(20-36(46)58)42(63)53-38/h4-12,21-22,24,28,30,32-35,38,49H,3,13-20,23,45H2,1-2H3,(H2,46,58)(H2,47,60)(H,48,59)(H,50,62)(H,51,61)(H,52,64)(H,53,63)/t24-,28-,30-,32-,33-,34-,35-,38-/m0/s1
InChIKey
XLFLWJUNEDJSLR-RTISYTQNSA-N
Compound name
(3S,6S,9S,15S,18S,21S,23S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

895.4453 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.45258 270.2
[M+Na]+ 918.43452 275.0
[M-H]- 894.43802 257.3
[M+NH4]+ 913.47912 267.6
[M+K]+ 934.40846 262.4
[M+H-H2O]+ 878.44256 238.7
[M+HCOO]- 940.44350 268.1
[M+CH3COO]- 954.45915 270.8
[M+Na-2H]- 916.41997 261.5
[M]+ 895.44475 284.4
[M]- 895.44585 284.4
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.