CID 9831598

Bpd-da

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 260.0
[M+Na]+ 727.27382 266.7
[M+NH4]+ 722.31842 263.3
[M+K]+ 743.24776 264.9
[M-H]- 703.27732 259.4
[M+Na-2H]- 725.25927 258.6
[M]+ 704.28405 261.8
[M]- 704.28515 261.8
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

patents stripe