PubChemLite - Ea1gyf2v3i (C31H37NO4)

Structural Information

Molecular Formula

SMILES

C[C@@](CCC1=CC=CC=C1)([C@H]2C[C@@]34C=C[C@@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)OC)O5)C)OC)O

InChI

InChI=1S/C31H37NO4/c1-28(33,13-12-20-8-6-5-7-9-20)23-19-29-14-15-31(23,35-4)27-30(29)16-17-32(2)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,14-15,23-24,27,33H,12-13,16-19H2,1-4H3/t23-,24-,27-,28-,29-,30+,31-/m1/s1

InChIKey

FAIFRACTBXWXGY-JTTXIWGLSA-N

Compound name

(2R)-2-[(1R,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol

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]+	488.27953	212.5
[M+Na]+	510.26147	214.4
[M-H]-	486.26497	213.4
[M+NH4]+	505.30607	229.2
[M+K]+	526.23541	209.6
[M+H-H2O]+	470.26951	197.2
[M+HCOO]-	532.27045	210.0
[M+CH3COO]-	546.28610	216.4
[M+Na-2H]-	508.24692	218.1
[M]+	487.27170	216.3
[M]-	487.27280	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.27953

212.5

[M+Na]+

510.26147

214.4

[M-H]-

486.26497

213.4

[M+NH4]+

505.30607

229.2

[M+K]+

526.23541

209.6

[M+H-H2O]+

470.26951

197.2

[M+HCOO]-

532.27045

210.0

[M+CH3COO]-

546.28610

216.4

[M+Na-2H]-

508.24692

218.1

[M]+

487.27170

216.3

[M]-

487.27280

216.3

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

Ea1gyf2v3i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe