CID 10509830

176327-91-6

Structural Information

Molecular Formula
C46H58N8O9
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)CC5=CC=CC=C5
InChI
InChI=1S/C46H58N8O9/c1-27(2)39-43(59)49-36(22-19-29-17-20-32(55)21-18-29)44(60)54(4)28(3)40(56)50-37(24-30-12-6-5-7-13-30)41(57)47-23-11-10-16-35(42(58)53-39)51-46(63)52-38(45(61)62)25-31-26-48-34-15-9-8-14-33(31)34/h5-9,12-15,17-18,20-21,26-28,35-39,48,55H,10-11,16,19,22-25H2,1-4H3,(H,47,57)(H,49,59)(H,50,56)(H,53,58)(H,61,62)(H2,51,52,63)/t28-,35+,36-,37-,38-,39-/m0/s1
InChIKey
ZATXZWLJJMKQDB-ZEMKBXOSSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

866.4327 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.43998 281.5
[M+Na]+ 889.42192 287.2
[M-H]- 865.42542 273.8
[M+NH4]+ 884.46652 280.4
[M+K]+ 905.39586 267.9
[M+H-H2O]+ 849.42996 249.1
[M+HCOO]- 911.43090 281.0
[M+CH3COO]- 925.44655 283.7
[M+Na-2H]- 887.40737 286.6
[M]+ 866.43215 301.3
[M]- 866.43325 301.3
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