CID 137139707

3-[(11e,12r,21s,22s)-11-ethylidene-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
C35H36N4O6
SMILES
C/C=C/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/C35H36N4O6/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/h8,11-15,20,37,39-40H,9-10H2,1-7H3,(H,41,42)/b19-8+,22-11?,25-12?,26-13?,28-18?/t14-,15+,20+/m1/s1
InChIKey
XFBJKOMWNKIYTF-JOCUMPODSA-N
Compound name
3-[(11E,12R,21S,22S)-11-ethylidene-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

608.2635 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.270776 244.0
[M+Na]+ 631.252718 250.9
[M-H]- 607.256224 243.4
[M+NH4]+ 626.297323 253.0
[M+K]+ 647.226658 248.2
[M+H-H2O]+ 591.260760 247.8
[M+HCOO]- 653.261701 249.6
[M+CH3COO]- 667.277351 248.0
[M+Na-2H]- 629.238166 232.0
[M]+ 608.26295142 254.6
[M]- 608.26404858 254.6
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.