PubChemLite - 120763-23-7 (C56H68N10O14S2)

Structural Information

Molecular Formula

SMILES

CCC(C)SC1C2C(=O)N(C3(CC3C)C(=O)OCC(C(=O)NC(C(=O)N(C(CS1)C(=O)N(C4(CC4C)C(=O)OCC(C(=O)NC(C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C

InChI

InChI=1S/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)

InChIKey

VABRZWDEEDQLRD-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]+	1169.4431	278.7
[M+Na]+	1191.4250	290.7
[M-H]-	1167.4285	273.1
[M+NH4]+	1186.4696	279.9
[M+K]+	1207.3990	261.1
[M+H-H2O]+	1151.4331	254.6
[M+HCOO]-	1213.4340	280.6
[M+CH3COO]-	1227.4497	282.8
[M+Na-2H]-	1189.4105	288.5
[M]+	1168.4353	299.5
[M]-	1168.4363	299.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1169.4431

278.7

[M+Na]+

1191.4250

290.7

[M-H]-

1167.4285

273.1

[M+NH4]+

1186.4696

279.9

[M+K]+

1207.3990

261.1

[M+H-H2O]+

1151.4331

254.6

[M+HCOO]-

1213.4340

280.6

[M+CH3COO]-

1227.4497

282.8

[M+Na-2H]-

1189.4105

288.5

[M]+

1168.4353

299.5

[M]-

1168.4363

299.5

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

120763-23-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe