CID 135926568

3-[(11r,12r,21s,22s)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid

Structural Information

Molecular Formula
C35H38N4O6
SMILES
CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C(N3)C(=C(C4=O)C(=O)OC)C5=NC(=CC6=C(C(=C(C)O)C(=C2)N6)C)[C@H]([C@@H]5CCC(=O)O)C)C)C
InChI
InChI=1S/C35H38N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-15,19-20,37,39-40H,8-10H2,1-7H3,(H,41,42)/t14-,15+,19-,20+/m1/s1
InChIKey
WJNKVSSYXFLTGZ-ITKAJJHTSA-N
Compound name
3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

610.2791 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28638 244.3
[M+Na]+ 633.26832 250.8
[M-H]- 609.27182 243.6
[M+NH4]+ 628.31292 253.2
[M+K]+ 649.24226 248.7
[M+H-H2O]+ 593.27636 248.0
[M+HCOO]- 655.27730 249.7
[M+CH3COO]- 669.29295 248.2
[M+Na-2H]- 631.25377 232.3
[M]+ 610.27855 255.5
[M]- 610.27965 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.