CID 137139677

3-[(11e,12r,21s,22s)-16-ethenyl-11-ethylidene-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),9,13,15(24),16,18,20(23)-decaen-22-yl]propanoic acid

Structural Information

Molecular Formula
C35H36N4O5
SMILES
C/C=C/1\[C@H](C2=CC3=NC(=CC4=NC(=C5C(=C(C6=C5NC(=C6C)C=C1N2)O)C(=O)OC)[C@H]([C@@H]4C)CCC(=O)O)C(=C3C=C)C)C
InChI
InChI=1S/C35H36N4O5/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/h8-9,12-14,16-17,21,37,39,42H,1,10-11H2,2-7H3,(H,40,41)/b20-9+,22-12?,23-13?,27-14?,32-30?/t16-,17+,21+/m1/s1
InChIKey
COEBVNIWXLEXGJ-DTVHQVKOSA-N
Compound name
3-[(11E,12R,21S,22S)-16-ethenyl-11-ethylidene-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),9,13,15(24),16,18,20(23)-decaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

592.26855 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.27583 242.6
[M+Na]+ 615.25777 249.5
[M-H]- 591.26127 241.2
[M+NH4]+ 610.30237 252.3
[M+K]+ 631.23171 245.6
[M+H-H2O]+ 575.26581 245.8
[M+HCOO]- 637.26675 247.7
[M+CH3COO]- 651.28240 246.4
[M+Na-2H]- 613.24322 230.0
[M]+ 592.26800 251.8
[M]- 592.26910 251.8
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

No patent data available for this compound.