PubChemLite - Proamanullin (C39H54N10O11S)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC2=O)CC(=O)N)C(C)CC)C5=C(N3)C=C(C=C5)O

InChI

InChI=1S/C39H54N10O11S/c1-5-18(3)31-36(57)42-15-29(52)43-26-17-61(60)38-22(21-10-9-20(50)12-23(21)46-38)13-24(33(54)41-16-30(53)47-31)44-37(58)32(19(4)6-2)48-35(56)27-8-7-11-49(27)39(59)25(14-28(40)51)45-34(26)55/h9-10,12,18-19,24-27,31-32,46,50H,5-8,11,13-17H2,1-4H3,(H2,40,51)(H,41,54)(H,42,57)(H,43,52)(H,44,58)(H,45,55)(H,47,53)(H,48,56)

InChIKey

CTYHFRWAIRSHQT-UHFFFAOYSA-N

Compound name

2-[13,34-di(butan-2-yl)-22-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

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]+	871.37673	283.1
[M+Na]+	893.35867	287.0
[M-H]-	869.36217	268.4
[M+NH4]+	888.40327	278.8
[M+K]+	909.33261	266.7
[M+H-H2O]+	853.36671	251.2
[M+HCOO]-	915.36765	279.3
[M+CH3COO]-	929.38330	281.9
[M+Na-2H]-	891.34412	269.6
[M]+	870.36890	289.2
[M]-	870.37000	289.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.37673

283.1

[M+Na]+

893.35867

287.0

[M-H]-

869.36217

268.4

[M+NH4]+

888.40327

278.8

[M+K]+

909.33261

266.7

[M+H-H2O]+

853.36671

251.2

[M+HCOO]-

915.36765

279.3

[M+CH3COO]-

929.38330

281.9

[M+Na-2H]-

891.34412

269.6

[M]+

870.36890

289.2

[M]-

870.37000

289.2

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

Proamanullin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe