PubChemLite - Cep-1347 (C33H33N3O5S2)

Structural Information

Molecular Formula

SMILES

CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O

InChI

InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1

InChIKey

SCMLRESZJCKCTC-KMYQRJGFSA-N

Compound name

methyl (15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate

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]+	616.19344	238.9
[M+Na]+	638.17538	248.4
[M+NH4]+	633.21998	247.6
[M+K]+	654.14932	242.3
[M-H]-	614.17888	239.7
[M+Na-2H]-	636.16083	236.3
[M]+	615.18561	241.8
[M]-	615.18671	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.19344

238.9

[M+Na]+

638.17538

248.4

[M+NH4]+

633.21998

247.6

[M+K]+

654.14932

242.3

[M-H]-

614.17888

239.7

[M+Na-2H]-

636.16083

236.3

[M]+

615.18561

241.8

[M]-

615.18671

241.8

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

Cep-1347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe