CID 74828878

Orb1992005

Structural Information

Molecular Formula
C36H40N4O5
SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=C5C(C(=O)C6=C5NC(=C6C)C=C1N2)C(=O)OC)N4)CCC(=O)OC)C)C)C=C)C
InChI
InChI=1S/C36H40N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37-40H,1,10-12H2,2-8H3
InChIKey
YVWHTPGMHPICGT-UHFFFAOYSA-N
Compound name
methyl 16-ethenyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.29987 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.307146 246.8
[M+Na]+ 631.289088 253.2
[M-H]- 607.292594 245.2
[M+NH4]+ 626.333693 256.0
[M+K]+ 647.263028 249.2
[M+H-H2O]+ 591.297130 249.9
[M+HCOO]- 653.298071 251.5
[M+CH3COO]- 667.313721 250.2
[M+Na-2H]- 629.274536 233.7
[M]+ 608.29932142 256.2
[M]- 608.30041858 256.2
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.