PubChemLite - (e,e)-di(ethylidene)-methoxy-[?] (C39H44N4O2)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CCC34[C@@H]2C[C@@H]1C5[C@@H]3N(C(C67[C@H]\8C[C@H]9C1([C@H]6N(C5O7)C2=CC=CC=C21)CCN9C/C8=C/C)OC)C1=CC=CC=C41

InChI

InChI=1S/C39H44N4O2/c1-4-22-20-40-16-14-37-25-10-6-8-12-28(25)42-33(37)32(24(22)18-30(37)40)34-43-29-13-9-7-11-26(29)38-15-17-41-21-23(5-2)27(19-31(38)41)39(45-34,35(38)43)36(42)44-3/h4-13,24,27,30-36H,14-21H2,1-3H3/b22-4-,23-5-/t24-,27-,30-,31-,32?,33-,34?,35+,36?,37?,38?,39?/m0/s1

InChIKey

GZRLHJYQGJEBAZ-JBVQUBHQSA-N

Compound name

(11R,13S,27S,28E,33S,36R,37S,39E)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene

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]+	601.35372	200.4
[M+Na]+	623.33566	204.6
[M-H]-	599.33916	204.5
[M+NH4]+	618.38026	217.9
[M+K]+	639.30960	189.9
[M+H-H2O]+	583.34370	186.6
[M+HCOO]-	645.34464	193.0
[M+CH3COO]-	659.36029	202.8
[M+Na-2H]-	621.32111	187.2
[M]+	600.34589	196.7
[M]-	600.34699	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.35372

200.4

[M+Na]+

623.33566

204.6

[M-H]-

599.33916

204.5

[M+NH4]+

618.38026

217.9

[M+K]+

639.30960

189.9

[M+H-H2O]+

583.34370

186.6

[M+HCOO]-

645.34464

193.0

[M+CH3COO]-

659.36029

202.8

[M+Na-2H]-

621.32111

187.2

[M]+

600.34589

196.7

[M]-

600.34699

196.7

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

(e,e)-di(ethylidene)-methoxy-[?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe