PubChemLite - Nsc600018 (C30H40N2O12)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(C)O)(C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C4C3C5C4C(=O)N(C5=O)COC(=O)C(C(C)C)(C(C)O)O)O

InChI

InChI=1S/C30H40N2O12/c1-11(2)29(41,13(5)33)27(39)43-9-31-23(35)19-15-7-8-16(20(19)24(31)36)18-17(15)21-22(18)26(38)32(25(21)37)10-44-28(40)30(42,12(3)4)14(6)34/h7-8,11-22,33-34,41-42H,9-10H2,1-6H3

InChIKey

HTLCSRQXNUPRBQ-UHFFFAOYSA-N

Compound name

[5-[[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

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]+	621.26538	243.0
[M+Na]+	643.24732	243.9
[M-H]-	619.25082	240.0
[M+NH4]+	638.29192	243.2
[M+K]+	659.22126	241.3
[M+H-H2O]+	603.25536	229.7
[M+HCOO]-	665.25630	244.9
[M+CH3COO]-	679.27195	269.1
[M+Na-2H]-	641.23277	248.8
[M]+	620.25755	251.1
[M]-	620.25865	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.26538

243.0

[M+Na]+

643.24732

243.9

[M-H]-

619.25082

240.0

[M+NH4]+

638.29192

243.2

[M+K]+

659.22126

241.3

[M+H-H2O]+

603.25536

229.7

[M+HCOO]-

665.25630

244.9

[M+CH3COO]-

679.27195

269.1

[M+Na-2H]-

641.23277

248.8

[M]+

620.25755

251.1

[M]-

620.25865

251.1

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

Nsc600018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe