CID 171990334

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-(butanoylamino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C48H68N10O13
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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C48H68N10O13/c1-7-12-36(59)52-33(25-38(61)62)42(64)56-40-27(4)71-47(69)39(26(2)3)55-43(65)34(23-29-16-18-30(70-6)19-17-29)57(5)46(68)35(24-28-13-9-8-10-14-28)58-37(60)21-20-32(45(58)67)54-41(63)31(53-44(40)66)15-11-22-51-48(49)50/h8-10,13-14,16-19,26-27,31-35,37,39-40,60H,7,11-12,15,20-25H2,1-6H3,(H,52,59)(H,53,66)(H,54,63)(H,55,65)(H,56,64)(H,61,62)(H4,49,50,51)
InChIKey
JXBXWCVLMHAPON-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-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.4967 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.50398 315.9
[M+Na]+ 1015.4859 315.1
[M-H]- 991.48942 308.4
[M+NH4]+ 1010.5305 313.2
[M+K]+ 1031.4599 297.9
[M+H-H2O]+ 975.49396 287.1
[M+HCOO]- 1037.4949 313.0
[M+CH3COO]- 1051.5106 314.9
[M+Na-2H]- 1013.4714 334.3
[M]+ 992.49615 332.1
[M]- 992.49725 332.1
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.