PubChemLite - 9047-57-8 (C42H66N8O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C2NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(S2)(C)C)C(C)C)C(C)C)C(C)C

InChI

InChI=1S/C42H66N8O6S/c1-20(2)17-28-36(52)46-31(22(5)6)38(54)47-32(23(7)8)39(55)49-33(24(9)10)41-50-34(42(11,12)57-41)40(56)48-30(21(3)4)37(53)45-29(35(51)44-28)18-25-19-43-27-16-14-13-15-26(25)27/h13-16,19-24,28-34,41,43,50H,17-18H2,1-12H3,(H,44,51)(H,45,53)(H,46,52)(H,47,54)(H,48,56)(H,49,55)

InChIKey

GVCQFHDCAMFAAV-UHFFFAOYSA-N

Compound name

7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

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]+	811.48988	267.5
[M+Na]+	833.47182	274.5
[M-H]-	809.47532	257.8
[M+NH4]+	828.51642	266.2
[M+K]+	849.44576	253.6
[M+H-H2O]+	793.47986	239.1
[M+HCOO]-	855.48080	267.1
[M+CH3COO]-	869.49645	270.1
[M+Na-2H]-	831.45727	262.8
[M]+	810.48205	283.9
[M]-	810.48315	283.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.48988

267.5

[M+Na]+

833.47182

274.5

[M-H]-

809.47532

257.8

[M+NH4]+

828.51642

266.2

[M+K]+

849.44576

253.6

[M+H-H2O]+

793.47986

239.1

[M+HCOO]-

855.48080

267.1

[M+CH3COO]-

869.49645

270.1

[M+Na-2H]-

831.45727

262.8

[M]+

810.48205

283.9

[M]-

810.48315

283.9

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

9047-57-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe