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]+ 609.27078 246.3
[M+Na]+ 631.25272 254.6
[M+NH4]+ 626.29732 248.1
[M+K]+ 647.22666 259.7
[M-H]- 607.25622 242.6
[M+Na-2H]- 629.23817 237.1
[M]+ 608.26295 245.8
[M]- 608.26405 245.8
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.