PubChemLite - Antineoplastic-630680 (C55H66N10O14S2)

Structural Information

Molecular Formula

SMILES

CC1CC12C(=O)OCC(C(=O)NC(C(=O)N(C3C(SCC(C(=O)N2C)N(C(=O)C(NC(=O)C(COC(=O)C4(CC4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC(C)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O

InChI

InChI=1S/C55H66N10O14S2/c1-26(2)81-51-42-50(75)65(10)55(22-28(55)4)53(77)79-24-35(60-45(70)40-38(66)19-31-15-11-13-17-33(31)58-40)43(68)56-29(5)47(72)62(7)37(25-80-51)49(74)64(9)54(21-27(54)3)52(76)78-23-36(44(69)57-30(6)48(73)63(42)8)61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41/h11-20,26-30,35-37,42,51,66-67H,21-25H2,1-10H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71)

InChIKey

HDMUZLQWDPUHND-UHFFFAOYSA-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]+	1155.4275	276.9
[M+Na]+	1177.4094	288.8
[M-H]-	1153.4129	271.2
[M+NH4]+	1172.4540	278.0
[M+K]+	1193.3834	259.3
[M+H-H2O]+	1137.4175	252.8
[M+HCOO]-	1199.4184	278.8
[M+CH3COO]-	1213.4341	281.1
[M+Na-2H]-	1175.3949	286.6
[M]+	1154.4197	297.7
[M]-	1154.4207	297.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1155.4275

276.9

[M+Na]+

1177.4094

288.8

[M-H]-

1153.4129

271.2

[M+NH4]+

1172.4540

278.0

[M+K]+

1193.3834

259.3

[M+H-H2O]+

1137.4175

252.8

[M+HCOO]-

1199.4184

278.8

[M+CH3COO]-

1213.4341

281.1

[M+Na-2H]-

1175.3949

286.6

[M]+

1154.4197

297.7

[M]-

1154.4207

297.7

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

Antineoplastic-630680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe