PubChemLite - Ns00004496 (C41H44N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=C(C(=C(N3)C=C4[C@@]5([C@@H](C(=CC=C5C(=CC6=C(C(=C(N6)C=C1N2)C=C)C)N4)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)CCC(=O)O

InChI

InChI=1S/C41H44N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42-45H,1,11-12,14-15H2,2-8H3,(H,46,47)/t38-,41+/m0/s1

InChIKey

DPAWOJPGHLIGFM-ZSFNYQMMSA-N

Compound name

3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic 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]+	721.32318	265.7
[M+Na]+	743.30512	276.1
[M-H]-	719.30862	265.2
[M+NH4]+	738.34972	268.8
[M+K]+	759.27906	266.5
[M+H-H2O]+	703.31316	244.3
[M+HCOO]-	765.31410	269.7
[M+CH3COO]-	779.32975	272.5
[M+Na-2H]-	741.29057	257.7
[M]+	720.31535	287.0
[M]-	720.31645	287.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.32318

265.7

[M+Na]+

743.30512

276.1

[M-H]-

719.30862

265.2

[M+NH4]+

738.34972

268.8

[M+K]+

759.27906

266.5

[M+H-H2O]+

703.31316

244.3

[M+HCOO]-

765.31410

269.7

[M+CH3COO]-

779.32975

272.5

[M+Na-2H]-

741.29057

257.7

[M]+

720.31535

287.0

[M]-

720.31645

287.0

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

Ns00004496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe