CID 45479522

K-252d

Structural Information

Molecular Formula
C26H23N3O5
SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)O)O)O
InChI
InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/t11-,22-,23+,24+,26?/m0/s1
InChIKey
FYQXRIMLEOPQQP-KBUURLSPSA-N
Compound name
3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

731
References

6
Patents

457.16376 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17104 203.6
[M+Na]+ 480.15298 214.6
[M-H]- 456.15648 208.9
[M+NH4]+ 475.19758 214.6
[M+K]+ 496.12692 207.4
[M+H-H2O]+ 440.16102 198.1
[M+HCOO]- 502.16196 211.4
[M+CH3COO]- 516.17761 211.5
[M+Na-2H]- 478.13843 200.6
[M]+ 457.16321 206.0
[M]- 457.16431 206.0
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

No patent data available for this compound.