Nsc629745 (C34H32N2O5)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C4C=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=C(O4)C(=C(C=C8CCN7C)O)O3)O

InChI

InChI=1S/C34H32N2O5/c1-35-11-9-21-17-30-31-18-24(21)25(35)13-19-3-6-23(7-4-19)39-29-15-20(5-8-27(29)37)14-26-32-22(10-12-36(26)2)16-28(38)33(40-30)34(32)41-31/h3-8,15-18,25-26,37-38H,9-14H2,1-2H3

InChIKey

CUWLASKQLWUARF-UHFFFAOYSA-N

Compound name

7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13(36),15,17,19(35),25,27,32-dodecaene-16,27-diol

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]+	549.238416	213.1
[M+Na]+	571.220358	206.1
[M-H]-	547.223864	200.1
[M+NH4]+	566.264963	213.2
[M+K]+	587.194298	208.3
[M+H-H2O]+	531.228400	200.9
[M+HCOO]-	593.229341	197.1
[M+CH3COO]-	607.244991	208.7
[M+Na-2H]-	569.205806	214.8
[M]+	548.23059142	210.5
[M]-	548.23168858	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.238416

213.1

[M+Na]+

571.220358

206.1

[M-H]-

547.223864

200.1

[M+NH4]+

566.264963

213.2

[M+K]+

587.194298

208.3

[M+H-H2O]+

531.228400

200.9

[M+HCOO]-

593.229341

197.1

[M+CH3COO]-

607.244991

208.7

[M+Na-2H]-

569.205806

214.8

[M]+

548.23059142

210.5

[M]-

548.23168858

210.5

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

Nsc629745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe