PubChemLite - Verruculogen (C27H33N3O7)

Structural Information

Molecular Formula

SMILES

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

InChI

InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1

InChIKey

LRXYHMMJJCTUMY-GWXUGYLUSA-N

Compound name

(9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

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]+	512.23912	231.2
[M+Na]+	534.22106	233.4
[M+NH4]+	529.26566	232.6
[M+K]+	550.19500	229.7
[M-H]-	510.22456	230.9
[M+Na-2H]-	532.20651	226.2
[M]+	511.23129	231.4
[M]-	511.23239	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.23912

231.2

[M+Na]+

534.22106

233.4

[M+NH4]+

529.26566

232.6

[M+K]+

550.19500

229.7

[M-H]-

510.22456

230.9

[M+Na-2H]-

532.20651

226.2

[M]+

511.23129

231.4

[M]-

511.23239

231.4

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

Verruculogen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe