CID 135887851

3-(16-ethenyl-11-ethyl-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
C35H34N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C
InChI
InChI=1S/C35H34N4O5/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/h8,12-14,36,39,42H,1,9-11H2,2-7H3,(H,40,41)
InChIKey
UYCVMRGXZCHUBN-UHFFFAOYSA-N
Compound name
3-(16-ethenyl-11-ethyl-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

590.2529 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.26018 241.8
[M+Na]+ 613.24212 250.6
[M-H]- 589.24562 242.0
[M+NH4]+ 608.28672 251.8
[M+K]+ 629.21606 247.5
[M+H-H2O]+ 573.25016 244.7
[M+HCOO]- 635.25110 250.6
[M+CH3COO]- 649.26675 247.0
[M+Na-2H]- 611.22757 231.5
[M]+ 590.25235 255.5
[M]- 590.25345 255.5
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.