CID 135926565

3-[(21s,22s)-16-ethenyl-11-ethyl-12-formyl-4-hydroxy-3-methoxycarbonyl-17,21,26-trimethyl-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(24),19-undecaen-22-yl]propanoic acid

Structural Information

Molecular Formula
C35H34N4O6
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C=O
InChI
InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,38-39,43H,1,8-10H2,2-6H3,(H,41,42)/t16-,20-/m0/s1
InChIKey
JYWSPVVCDZUNGN-JXFKEZNVSA-N
Compound name
3-[(21S,22S)-16-ethenyl-11-ethyl-12-formyl-4-hydroxy-3-methoxycarbonyl-17,21,26-trimethyl-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(24),19-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

606.24786 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.25514 243.0
[M+Na]+ 629.23708 250.0
[M-H]- 605.24058 242.2
[M+NH4]+ 624.28168 252.0
[M+K]+ 645.21102 247.2
[M+H-H2O]+ 589.24512 246.3
[M+HCOO]- 651.24606 249.4
[M+CH3COO]- 665.26171 247.1
[M+Na-2H]- 627.22253 231.8
[M]+ 606.24731 254.8
[M]- 606.24841 254.8
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.