102366-76-7 (C41H50N2O13)

Structural Information

Molecular Formula

SMILES

CC1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2C(=CN5)C(=O)OC)O)\C

InChI

InChI=1S/C41H50N2O13/c1-17-12-11-13-18(2)39(50)43-31-26-24(40(51)53-10)16-42-30(26)27-28(35(31)48)34(47)22(6)37-29(27)38(49)41(8,56-37)54-15-14-25(52-9)19(3)36(55-23(7)44)21(5)33(46)20(4)32(17)45/h11-17,19-21,25,32-33,36,42,45-48H,1-10H3,(H,43,50)/b12-11+,15-14-,18-13+

InChIKey

RPIPLZPWEZZMEF-FHXVWWBKSA-N

Compound name

methyl (9Z,19E,21E)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaene-27-carboxylate

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]+	779.338576	265.4
[M+Na]+	801.320518	273.1
[M-H]-	777.324024	264.1
[M+NH4]+	796.365123	267.5
[M+K]+	817.294458	260.1
[M+H-H2O]+	761.328560	247.2
[M+HCOO]-	823.329501	268.6
[M+CH3COO]-	837.345151	271.8
[M+Na-2H]-	799.305966	273.3
[M]+	778.33075142	281.0
[M]-	778.33184858	281.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.338576

265.4

[M+Na]+

801.320518

273.1

[M-H]-

777.324024

264.1

[M+NH4]+

796.365123

267.5

[M+K]+

817.294458

260.1

[M+H-H2O]+

761.328560

247.2

[M+HCOO]-

823.329501

268.6

[M+CH3COO]-

837.345151

271.8

[M+Na-2H]-

799.305966

273.3

[M]+

778.33075142

281.0

[M]-

778.33184858

281.0

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

102366-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe