CID 171990290

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-(octanoylamino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C52H76N10O13
SMILES
CCCCCCCC(=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/C52H76N10O13/c1-7-8-9-10-14-19-40(63)56-37(29-42(65)66)46(68)60-44-31(4)75-51(73)43(30(2)3)59-47(69)38(27-33-20-22-34(74-6)23-21-33)61(5)50(72)39(28-32-16-12-11-13-17-32)62-41(64)25-24-36(49(62)71)58-45(67)35(57-48(44)70)18-15-26-55-52(53)54/h11-13,16-17,20-23,30-31,35-39,41,43-44,64H,7-10,14-15,18-19,24-29H2,1-6H3,(H,56,63)(H,57,70)(H,58,67)(H,59,69)(H,60,68)(H,65,66)(H4,53,54,55)
InChIKey
GMXCHGMITYPRHF-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-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.5593 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5666 326.3
[M+Na]+ 1071.5485 325.6
[M-H]- 1047.5520 318.9
[M+NH4]+ 1066.5931 323.5
[M+K]+ 1087.5225 307.8
[M+H-H2O]+ 1031.5566 297.2
[M+HCOO]- 1093.5575 323.1
[M+CH3COO]- 1107.5732 324.7
[M+Na-2H]- 1069.5340 345.2
[M]+ 1048.5588 342.3
[M]- 1048.5598 342.3
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.