CID 137139704

3-[(21s,22s)-16-ethenyl-11,26-diethyl-4-hydroxy-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

Structural Information

Molecular Formula
C34H36N4O3
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C=C4O)CC)C
InChI
InChI=1S/C34H36N4O3/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24/h7,12-15,18,22,37-39H,1,8-11H2,2-6H3,(H,40,41)/t18-,22-/m0/s1
InChIKey
MCFZFDONNVOKTD-AVRDEDQJSA-N
Compound name
3-[(21S,22S)-16-ethenyl-11,26-diethyl-4-hydroxy-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

548.27875 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.28603 233.2
[M+Na]+ 571.26797 241.6
[M-H]- 547.27147 232.0
[M+NH4]+ 566.31257 245.0
[M+K]+ 587.24191 236.5
[M+H-H2O]+ 531.27601 235.2
[M+HCOO]- 593.27695 240.6
[M+CH3COO]- 607.29260 238.2
[M+Na-2H]- 569.25342 222.2
[M]+ 548.27820 242.6
[M]- 548.27930 242.6
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.