CID 171990254

4-[[2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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-(butanoylamino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C51H65N7O14
SMILES
CCCC(=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)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)OC)C(C)C)C
InChI
InChI=1S/C51H65N7O14/c1-7-11-40(60)52-37(27-42(62)63)46(65)56-44-29(4)72-51(70)43(28(2)3)55-47(66)38(25-32-16-20-34(71-6)21-17-32)57(5)50(69)39(26-30-12-9-8-10-13-30)58-41(61)23-22-35(49(58)68)53-45(64)36(54-48(44)67)24-31-14-18-33(59)19-15-31/h8-10,12-21,28-29,35-39,41,43-44,59,61H,7,11,22-27H2,1-6H3,(H,52,60)(H,53,64)(H,54,67)(H,55,66)(H,56,65)(H,62,63)
InChIKey
BWFJAMOTYAPPHP-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.4589 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.4662 309.1
[M+Na]+ 1022.4481 311.8
[M-H]- 998.45162 302.7
[M+NH4]+ 1017.4927 307.4
[M+K]+ 1038.4221 289.7
[M+H-H2O]+ 982.45616 280.7
[M+HCOO]- 1044.4571 307.6
[M+CH3COO]- 1058.4728 309.7
[M+Na-2H]- 1020.4336 322.4
[M]+ 999.45835 326.3
[M]- 999.45945 326.3
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.