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 244.0
[M+Na]+ 631.25272 250.9
[M-H]- 607.25622 243.4
[M+NH4]+ 626.29732 253.0
[M+K]+ 647.22666 248.2
[M+H-H2O]+ 591.26076 247.8
[M+HCOO]- 653.26170 249.6
[M+CH3COO]- 667.27735 248.0
[M+Na-2H]- 629.23817 232.0
[M]+ 608.26295 254.6
[M]- 608.26405 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.