PubChemLite - Pf1022f (C40H68N4O12)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)C)CC(C)C)C)C)CC(C)C)C)C)CC(C)C)C

InChI

InChI=1S/C40H68N4O12/c1-21(2)17-29-37(49)53-26(10)34(46)42(14)31(19-23(5)6)39(51)55-28(12)36(48)44(16)32(20-24(7)8)40(52)56-27(11)35(47)43(15)30(18-22(3)4)38(50)54-25(9)33(45)41(29)13/h21-32H,17-20H2,1-16H3/t25-,26-,27-,28-,29+,30+,31+,32+/m1/s1

InChIKey

YTZVBUCDOMTKGC-AUQHPUDISA-N

Compound name

(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

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]+	797.49068	280.3
[M+Na]+	819.47262	281.3
[M-H]-	795.47612	274.0
[M+NH4]+	814.51722	278.2
[M+K]+	835.44656	256.9
[M+H-H2O]+	779.48066	262.5
[M+HCOO]-	841.48160	279.3
[M+CH3COO]-	855.49725	305.5
[M+Na-2H]-	817.45807	296.6
[M]+	796.48285	287.2
[M]-	796.48395	287.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.49068

280.3

[M+Na]+

819.47262

281.3

[M-H]-

795.47612

274.0

[M+NH4]+

814.51722

278.2

[M+K]+

835.44656

256.9

[M+H-H2O]+

779.48066

262.5

[M+HCOO]-

841.48160

279.3

[M+CH3COO]-

855.49725

305.5

[M+Na-2H]-

817.45807

296.6

[M]+

796.48285

287.2

[M]-

796.48395

287.2

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

Pf1022f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe