CID 9831598

3-((23s,24r)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo(16.6.1.13,6.18,11.113,16.019,24)octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl)propanoic acid

Structural Information

Molecular Formula
C40H40N4O8
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C40H40N4O8/c1-8-22-19(2)28-16-33-26-12-9-25(38(49)51-6)37(39(50)52-7)40(26,5)34(44-33)18-29-21(4)24(11-14-36(47)48)32(43-29)17-31-23(10-13-35(45)46)20(3)27(42-31)15-30(22)41-28/h8-9,12,15-18,37,41,43H,1,10-11,13-14H2,2-7H3,(H,45,46)(H,47,48)/t37-,40+/m0/s1
InChIKey
IGMUDTDLAMQZRT-OMBCEYFDSA-N
Compound name
3-[(23S,24R)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

704.2846 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.29188 261.3
[M+Na]+ 727.27382 272.4
[M-H]- 703.27732 261.6
[M+NH4]+ 722.31842 264.8
[M+K]+ 743.24776 261.9
[M+H-H2O]+ 687.28186 240.3
[M+HCOO]- 749.28280 265.8
[M+CH3COO]- 763.29845 268.8
[M+Na-2H]- 725.25927 253.3
[M]+ 704.28405 284.2
[M]- 704.28515 284.2
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

patents stripe