CID 155802191

2-acetamido-n-[8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

Structural Information

Molecular Formula
C46H62ClN9O13
SMILES
CCC(C)C1C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(CCC(=O)N)NC(=O)C)C)CCC(=O)N)CC3=CC(=C(C=C3)O)Cl)C)CC4=CC=CC=C4)O
InChI
InChI=1S/C46H62ClN9O13/c1-6-23(2)38-42(64)51-30-15-19-37(61)56(44(30)66)33(21-26-10-8-7-9-11-26)45(67)55(5)32(22-27-12-16-34(58)28(47)20-27)41(63)52-31(14-18-36(49)60)46(68)69-24(3)39(43(65)53-38)54-40(62)29(50-25(4)57)13-17-35(48)59/h7-12,16,20,23-24,29-33,37-39,58,61H,6,13-15,17-19,21-22H2,1-5H3,(H2,48,59)(H2,49,60)(H,50,57)(H,51,64)(H,52,63)(H,53,65)(H,54,62)
InChIKey
MIEZZLJEMSUAQB-UHFFFAOYSA-N
Compound name
2-acetamido-N-[8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

983.4156 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.42288 296.0
[M+Na]+ 1006.4048 296.3
[M-H]- 982.40832 289.0
[M+NH4]+ 1001.4494 293.8
[M+K]+ 1022.3788 278.1
[M+H-H2O]+ 966.41286 268.5
[M+HCOO]- 1028.4138 294.1
[M+CH3COO]- 1042.4295 296.5
[M+Na-2H]- 1004.3903 314.6
[M]+ 983.41505 312.2
[M]- 983.41615 312.2
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.