CID 171990242

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

Structural Information

Molecular Formula
C52H67N7O14
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)CC(C)C)C
InChI
InChI=1S/C52H67N7O14/c1-7-11-42(61)53-38(28-44(63)64)47(66)57-45-30(4)73-52(71)39(24-29(2)3)56-48(67)40(26-33-16-20-35(72-6)21-17-33)58(5)51(70)41(27-31-12-9-8-10-13-31)59-43(62)23-22-36(50(59)69)54-46(65)37(55-49(45)68)25-32-14-18-34(60)19-15-32/h8-10,12-21,29-30,36-41,43,45,60,62H,7,11,22-28H2,1-6H3,(H,53,61)(H,54,65)(H,55,68)(H,56,67)(H,57,66)(H,63,64)
InChIKey
AMAXMFPBZMCEOM-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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

1013.4746 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.4819 311.7
[M+Na]+ 1036.4638 314.3
[M-H]- 1012.4673 305.3
[M+NH4]+ 1031.5084 310.0
[M+K]+ 1052.4378 292.1
[M+H-H2O]+ 996.47186 283.2
[M+HCOO]- 1058.4728 310.1
[M+CH3COO]- 1072.4885 312.2
[M+Na-2H]- 1034.4493 325.0
[M]+ 1013.4741 328.8
[M]- 1013.4751 328.8
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.