CID 146677053

Ns00120184

Structural Information

Molecular Formula
C35H36N4O6
SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=C5[C@H](C(=O)C6=C5NC(=C6C)C=C1N2)C(=O)OC)N4)CCC(=O)O)C)C)C=C)C=O
InChI
InChI=1S/C35H36N4O6/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/h7,11-14,16,20,31,36-39H,1,8-10H2,2-6H3,(H,41,42)/t16-,20-,31+/m0/s1
InChIKey
GKYUTZPZJPEDPD-UFPZPJHESA-N
Compound name
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.2635 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.270776 243.5
[M+Na]+ 631.252718 249.5
[M-H]- 607.256224 241.1
[M+NH4]+ 626.297323 251.7
[M+K]+ 647.226658 245.8
[M+H-H2O]+ 591.260760 247.2
[M+HCOO]- 653.261701 247.4
[M+CH3COO]- 667.277351 246.6
[M+Na-2H]- 629.238166 246.1
[M]+ 608.26295142 252.0
[M]- 608.26404858 252.0
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.