PubChemLite - Madura-ureido-lacton (C27H20N2O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(C6=C(C=C5CC4)C(OC6=O)NC(=O)N)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C27H20N2O10/c1-7-12(30)6-10-15(19(7)31)23(35)18-17(20(10)32)22(34)14-9(24(18)38-2)4-3-8-5-11-16(21(33)13(8)14)26(36)39-25(11)29-27(28)37/h5-6,25,30-31,33-34H,3-4H2,1-2H3,(H3,28,29,37)

InChIKey

SEXADUARTYNTMB-UHFFFAOYSA-N

Compound name

(6,8,13,16-tetrahydroxy-2-methoxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaen-20-yl)urea

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]+	533.11908	230.0
[M+Na]+	555.10102	235.6
[M-H]-	531.10452	227.7
[M+NH4]+	550.14562	232.9
[M+K]+	571.07496	234.9
[M+H-H2O]+	515.10906	211.8
[M+HCOO]-	577.11000	234.9
[M+CH3COO]-	591.12565	238.9
[M+Na-2H]-	553.08647	249.2
[M]+	532.11125	248.2
[M]-	532.11235	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.11908

230.0

[M+Na]+

555.10102

235.6

[M-H]-

531.10452

227.7

[M+NH4]+

550.14562

232.9

[M+K]+

571.07496

234.9

[M+H-H2O]+

515.10906

211.8

[M+HCOO]-

577.11000

234.9

[M+CH3COO]-

591.12565

238.9

[M+Na-2H]-

553.08647

249.2

[M]+

532.11125

248.2

[M]-

532.11235

248.2

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

Madura-ureido-lacton

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe