PubChemLite - Fromiamycalin (C45H78N6O5)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4N3C(=N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCC6=NCCCN6CC(CCN)O)CCC[C@H](O5)C)N2

InChI

InChI=1S/C45H78N6O5/c1-3-38-22-16-17-27-44(56-38)33-36-24-25-39-41(45(28-19-21-35(2)55-45)49-43(48-44)51(36)39)42(53)54-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40-47-30-20-31-50(40)34-37(52)26-29-46/h16,22,35-39,41,52H,3-15,17-21,23-34,46H2,1-2H3,(H,48,49)/t35-,36+,37?,38+,39-,41-,44+,45-/m1/s1

InChIKey

YHYVJJARSAEFQL-IOKUSETGSA-N

Compound name

None

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]+	783.61068	287.6
[M+Na]+	805.59262	279.5
[M-H]-	781.59612	285.7
[M+NH4]+	800.63722	278.9
[M+K]+	821.56656	276.8
[M+H-H2O]+	765.60066	270.1
[M+HCOO]-	827.60160	275.9
[M+CH3COO]-	841.61725	288.3
[M+Na-2H]-	803.57807	275.1
[M]+	782.60285	279.4
[M]-	782.60395	279.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.61068

287.6

[M+Na]+

805.59262

279.5

[M-H]-

781.59612

285.7

[M+NH4]+

800.63722

278.9

[M+K]+

821.56656

276.8

[M+H-H2O]+

765.60066

270.1

[M+HCOO]-

827.60160

275.9

[M+CH3COO]-

841.61725

288.3

[M+Na-2H]-

803.57807

275.1

[M]+

782.60285

279.4

[M]-

782.60395

279.4

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

Fromiamycalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe