Schembl41015 (C54H90N6O18)

Structural Information

Molecular Formula

SMILES

CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)OC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C

InChI

InChI=1S/C54H90N6O18/c1-22(2)34-45(63)58-35(23(3)4)50(68)73-31(19)43(61)56-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)74-32(20)44(62)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-37(25(7)8)52(70)75-33(21)49(67)76-40(28(13)14)46(64)55-34/h22-42H,1-21H3,(H,55,64)(H,56,61)(H,57,62)(H,58,63)(H,59,65)(H,60,66)

InChIKey

MBXQOFMOLUBOIN-UHFFFAOYSA-N

Compound name

3,15,27-trimethyl-6,9,12,18,21,24,30,33,36-nona(propan-2-yl)-1,4,10,16,22,28-hexaoxa-7,13,19,25,31,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

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]+	1111.638376	309.5
[M+Na]+	1133.620318	306.1
[M-H]-	1109.623824	305.8
[M+NH4]+	1128.664923	306.7
[M+K]+	1149.594258	283.3
[M+H-H2O]+	1093.628360	289.6
[M+HCOO]-	1155.629301	306.9
[M+CH3COO]-	1169.644951	308.9
[M+Na-2H]-	1131.605766	328.3
[M]+	1110.63055142	320.3
[M]-	1110.63164858	320.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1111.638376

309.5

[M+Na]+

1133.620318

306.1

[M-H]-

1109.623824

305.8

[M+NH4]+

1128.664923

306.7

[M+K]+

1149.594258

283.3

[M+H-H2O]+

1093.628360

289.6

[M+HCOO]-

1155.629301

306.9

[M+CH3COO]-

1169.644951

308.9

[M+Na-2H]-

1131.605766

328.3

[M]+

1110.63055142

320.3

[M]-

1110.63164858

320.3

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

Schembl41015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe