CID 5480828

(13r,21r,24s)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

Structural Information

Molecular Formula
C27H24N2O9
SMILES
CC1=CC2=CC3=C(C4=C5[C@@H](C3)OCOC5=C6C(=C4O)C(=O)C7=C(O6)[C@@H](CC[C@@H]7O)OC)C(=C2C(=O)N1N)O
InChI
InChI=1S/C27H24N2O9/c1-9-5-10-6-11-7-14-18-19(15(11)21(31)16(10)27(34)29(9)28)23(33)20-22(32)17-12(30)3-4-13(35-2)24(17)38-26(20)25(18)37-8-36-14/h5-6,12-14,30-31,33H,3-4,7-8,28H2,1-2H3/t12-,13+,14+/m0/s1
InChIKey
PUQUSQASXBNKCW-BFHYXJOUSA-N
Compound name
(13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

520.1482 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.15548 224.5
[M+Na]+ 543.13742 233.4
[M-H]- 519.14092 229.6
[M+NH4]+ 538.18202 228.5
[M+K]+ 559.11136 233.7
[M+H-H2O]+ 503.14546 211.6
[M+HCOO]- 565.14640 226.3
[M+CH3COO]- 579.16205 230.0
[M+Na-2H]- 541.12287 227.8
[M]+ 520.14765 230.3
[M]- 520.14875 230.3
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.