PubChemLite - Antineoplastic-d630679 (C53H62N10O14S2)

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)NC(=O)C7=NC8=CC=CC=C8C=C7O

InChI

InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)

InChIKey

HBQDLHJADJTNRK-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]+	1127.3961	272.7
[M+Na]+	1149.3780	284.7
[M-H]-	1125.3815	266.4
[M+NH4]+	1144.4226	273.7
[M+K]+	1165.3520	255.5
[M+H-H2O]+	1109.3861	248.9
[M+HCOO]-	1171.3870	274.6
[M+CH3COO]-	1185.4027	276.9
[M+Na-2H]-	1147.3635	281.6
[M]+	1126.3883	292.1
[M]-	1126.3893	292.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1127.3961

272.7

[M+Na]+

1149.3780

284.7

[M-H]-

1125.3815

266.4

[M+NH4]+

1144.4226

273.7

[M+K]+

1165.3520

255.5

[M+H-H2O]+

1109.3861

248.9

[M+HCOO]-

1171.3870

274.6

[M+CH3COO]-

1185.4027

276.9

[M+Na-2H]-

1147.3635

281.6

[M]+

1126.3883

292.1

[M]-

1126.3893

292.1

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

Antineoplastic-d630679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe