CID 135926606

3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoic acid

Structural Information

Molecular Formula
C35H32N4O5
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C5=C(N4)C(=C6C(=C(C(=N6)C=C1N2)C)CCC(=O)O)C(=C5O)C(=O)OC)C)C(=C3C)C=C)C=C
InChI
InChI=1S/C35H32N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8-9,12-14,36,39,42H,1-2,10-11H2,3-7H3,(H,40,41)
InChIKey
YGSMPSKQGZVBHO-UHFFFAOYSA-N
Compound name
3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

588.23724 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24452 241.4
[M+Na]+ 611.22646 250.4
[M-H]- 587.22996 241.6
[M+NH4]+ 606.27106 251.4
[M+K]+ 627.20040 246.7
[M+H-H2O]+ 571.23450 244.3
[M+HCOO]- 633.23544 250.3
[M+CH3COO]- 647.25109 246.5
[M+Na-2H]- 609.21191 231.0
[M]+ 588.23669 254.4
[M]- 588.23779 254.4
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.