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

literature stripe

Patent stripe

patents stripe