CID 3078519

Ucn-02

Structural Information

Molecular Formula
C28H26N4O4
SMILES
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@@H](NC6=O)O)NC)OC
InChI
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1
InChIKey
PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Compound name
(2S,3R,4R,6R,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

341
References

10880
Patents

482.1954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20268 213.5
[M+Na]+ 505.18462 225.5
[M+NH4]+ 500.22922 222.1
[M+K]+ 521.15856 222.7
[M-H]- 481.18812 216.1
[M+Na-2H]- 503.17007 210.7
[M]+ 482.19485 216.3
[M]- 482.19595 216.3
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