PubChemLite - Chembl554095 (C30H24N2O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(CC4)C=C6C=NN(C(=O)C6=C5O)CCOC(=O)C)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C30H24N2O10/c1-11-17(34)9-16-21(24(11)35)28(39)23-22(25(16)36)27(38)20-15(29(23)41-3)5-4-13-8-14-10-31-32(6-7-42-12(2)33)30(40)19(14)26(37)18(13)20/h8-10,34-35,37-38H,4-7H2,1-3H3

InChIKey

BIFKUGYZBMMPSS-UHFFFAOYSA-N

Compound name

2-(3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-5,17,24-trioxo-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaen-6-yl)ethyl acetate

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]+	573.15035	235.9
[M+Na]+	595.13229	244.0
[M-H]-	571.13579	236.8
[M+NH4]+	590.17689	238.8
[M+K]+	611.10623	241.4
[M+H-H2O]+	555.14033	224.2
[M+HCOO]-	617.14127	238.7
[M+CH3COO]-	631.15692	260.3
[M+Na-2H]-	593.11774	235.4
[M]+	572.14252	242.9
[M]-	572.14362	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.15035

235.9

[M+Na]+

595.13229

244.0

[M-H]-

571.13579

236.8

[M+NH4]+

590.17689

238.8

[M+K]+

611.10623

241.4

[M+H-H2O]+

555.14033

224.2

[M+HCOO]-

617.14127

238.7

[M+CH3COO]-

631.15692

260.3

[M+Na-2H]-

593.11774

235.4

[M]+

572.14252

242.9

[M]-

572.14362

242.9

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

Chembl554095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe