PubChemLite - Bassianolide (C48H84N4O12)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C

InChI

InChI=1S/C48H84N4O12/c1-25(2)21-33-45(57)61-38(30(11)12)42(54)50(18)35(23-27(5)6)47(59)63-40(32(15)16)44(56)52(20)36(24-28(7)8)48(60)64-39(31(13)14)43(55)51(19)34(22-26(3)4)46(58)62-37(29(9)10)41(53)49(33)17/h25-40H,21-24H2,1-20H3/t33-,34-,35-,36-,37+,38+,39+,40+/m0/s1

InChIKey

QVZZPLDJERFENQ-NKTUOASPSA-N

Compound name

(3S,6R,9S,12R,15S,18R,21S,24R)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

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]+	909.61588	300.2
[M+Na]+	931.59782	301.0
[M-H]-	907.60132	297.6
[M+NH4]+	926.64242	299.2
[M+K]+	947.57176	275.0
[M+H-H2O]+	891.60586	281.3
[M+HCOO]-	953.60680	299.7
[M+CH3COO]-	967.62245	327.6
[M+Na-2H]-	929.58327	320.7
[M]+	908.60805	315.8
[M]-	908.60915	315.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

909.61588

300.2

[M+Na]+

931.59782

301.0

[M-H]-

907.60132

297.6

[M+NH4]+

926.64242

299.2

[M+K]+

947.57176

275.0

[M+H-H2O]+

891.60586

281.3

[M+HCOO]-

953.60680

299.7

[M+CH3COO]-

967.62245

327.6

[M+Na-2H]-

929.58327

320.7

[M]+

908.60805

315.8

[M]-

908.60915

315.8

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

Bassianolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe