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
5
Annotation Hits

753
References

440
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 202.1
[M+Na]+ 490.13735 213.2
[M+NH4]+ 485.18195 211.6
[M+K]+ 506.11129 211.9
[M-H]- 466.14085 203.2
[M+Na-2H]- 488.12280 200.6
[M]+ 467.14758 204.4
[M]- 467.14868 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe