CID 3035817

K-252a

Structural Information

Molecular Formula
C27H21N3O5
SMILES
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O
InChI
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
InChIKey
KOZFSFOOLUUIGY-SOLYNIJKSA-N
Compound name
methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

747
References

608
Patents

467.14813 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.15541 205.0
[M+Na]+ 490.13735 218.7
[M-H]- 466.14085 213.0
[M+NH4]+ 485.18195 224.7
[M+K]+ 506.11129 212.1
[M+H-H2O]+ 450.14539 200.0
[M+HCOO]- 512.14633 215.3
[M+CH3COO]- 526.16198 214.6
[M+Na-2H]- 488.12280 205.1
[M]+ 467.14758 213.6
[M]- 467.14868 213.6
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.