Ns00120582 (C37H50N8O13S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C(C)C)C(C(=O)O)O)NC(=O)N5CC(CC5C(=O)N1)O

InChI

InChI=1S/C37H50N8O13S/c1-15(2)25-33(54)44-26(28(49)35(55)56)27(48)23-13-59-34-19(18-7-5-6-8-20(18)41-34)10-21(30(51)40-22(31(52)43-25)11-37(4,58)14-46)39-29(50)16(3)38-32(53)24-9-17(47)12-45(24)36(57)42-23/h5-8,15-17,21-26,28,41,46-47,49,58H,9-14H2,1-4H3,(H,38,53)(H,39,50)(H,40,51)(H,42,57)(H,43,52)(H,44,54)(H,55,56)

InChIKey

BYPSVXOZIRQBFU-UHFFFAOYSA-N

Compound name

2-[29-(2,3-dihydroxy-2-methylpropyl)-19-hydroxy-24-methyl-16,22,25,27,30,33,36-heptaoxo-32-propan-2-yl-12-thia-10,15,17,23,26,28,31,34-octazapentacyclo[12.12.10.03,11.04,9.017,21]hexatriaconta-3(11),4,6,8-tetraen-35-yl]-2-hydroxyacetic acid

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]+	847.329076	279.6
[M+Na]+	869.311018	283.9
[M-H]-	845.314524	266.2
[M+NH4]+	864.355623	275.7
[M+K]+	885.284958	264.2
[M+H-H2O]+	829.319060	249.0
[M+HCOO]-	891.320001	276.4
[M+CH3COO]-	905.335651	279.1
[M+Na-2H]-	867.296466	265.8
[M]+	846.32125142	283.3
[M]-	846.32234858	283.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.329076

279.6

[M+Na]+

869.311018

283.9

[M-H]-

845.314524

266.2

[M+NH4]+

864.355623

275.7

[M+K]+

885.284958

264.2

[M+H-H2O]+

829.319060

249.0

[M+HCOO]-

891.320001

276.4

[M+CH3COO]-

905.335651

279.1

[M+Na-2H]-

867.296466

265.8

[M]+

846.32125142

283.3

[M]-

846.32234858

283.3

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

Ns00120582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe