CID 171990484

4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C50H72N10O13
SMILES
CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C50H72N10O13/c1-7-8-10-17-38(61)54-35(27-40(63)64)44(66)58-42-29(4)73-49(71)41(28(2)3)57-45(67)36(25-31-18-20-32(72-6)21-19-31)59(5)48(70)37(26-30-14-11-9-12-15-30)60-39(62)23-22-34(47(60)69)56-43(65)33(55-46(42)68)16-13-24-53-50(51)52/h9,11-12,14-15,18-21,28-29,33-37,39,41-42,62H,7-8,10,13,16-17,22-27H2,1-6H3,(H,54,61)(H,55,68)(H,56,65)(H,57,67)(H,58,66)(H,63,64)(H4,51,52,53)
InChIKey
ZMJLWRYSRUPCNF-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.528 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.5353 321.1
[M+Na]+ 1043.5172 320.4
[M-H]- 1019.5207 313.6
[M+NH4]+ 1038.5618 318.4
[M+K]+ 1059.4912 302.9
[M+H-H2O]+ 1003.5253 292.2
[M+HCOO]- 1065.5262 318.0
[M+CH3COO]- 1079.5419 319.8
[M+Na-2H]- 1041.5027 339.8
[M]+ 1020.5275 337.2
[M]- 1020.5285 337.2
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.