Ns00117619 (C25H24ClNO10)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)/t19-,20-,21+,22-,25?/m0/s1

InChIKey

QCBWEVBGELGABM-PZYOUWLLSA-N

Compound name

(2S,3S,4S,5R)-6-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	534.116176	216.2
[M+Na]+	556.098118	222.6
[M-H]-	532.101624	222.5
[M+NH4]+	551.142723	219.9
[M+K]+	572.072058	221.3
[M+H-H2O]+	516.106160	209.1
[M+HCOO]-	578.107101	222.0
[M+CH3COO]-	592.122751	240.8
[M+Na-2H]-	554.083566	210.6
[M]+	533.10835142	223.8
[M]-	533.10944858	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.116176

216.2

[M+Na]+

556.098118

222.6

[M-H]-

532.101624

222.5

[M+NH4]+

551.142723

219.9

[M+K]+

572.072058

221.3

[M+H-H2O]+

516.106160

209.1

[M+HCOO]-

578.107101

222.0

[M+CH3COO]-

592.122751

240.8

[M+Na-2H]-

554.083566

210.6

[M]+

533.10835142

223.8

[M]-

533.10944858

223.8

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

Ns00117619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe