PubChemLite - Unii-e36843j982 (C27H24N2O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=C(C4=C(C5=C(C6=C4[C@@H](C3)OCO6)C(=O)C7=C(O5)[C@@H](CC[C@@H]7O)OC)O)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)26-20(25(18)37-8-36-14)22(32)17-12(30)3-4-13(35-2)24(17)38-26/h5-6,12-14,30-31,33H,3-4,7-8,28H2,1-2H3/t12-,13+,14+/m0/s1

InChIKey

LYKFTVCDYGGLGW-BFHYXJOUSA-N

Compound name

(13R,21S,24R)-6-amino-3,21,28-trihydroxy-24-methoxy-7-methyl-14,16,26-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(28),2(11),3,7,9,17(29),18(27),20(25)-octaene-5,19-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Unii-e36843j982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe