PubChemLite - 181467-56-1 (C33H38N4O8)

Structural Information

Molecular Formula

SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)NCCCCC(=O)O

InChI

InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1

InChIKey

BSVVZICJFYZDJJ-XIFFEERXSA-N

Compound name

5-[[1-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonyl]piperidin-4-yl]amino]pentanoic 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]+	619.27628	249.3
[M+Na]+	641.25822	258.3
[M+NH4]+	636.30282	252.6
[M+K]+	657.23216	253.5
[M-H]-	617.26172	251.2
[M+Na-2H]-	639.24367	246.9
[M]+	618.26845	250.7
[M]-	618.26955	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.27628

249.3

[M+Na]+

641.25822

258.3

[M+NH4]+

636.30282

252.6

[M+K]+

657.23216

253.5

[M-H]-

617.26172

251.2

[M+Na-2H]-

639.24367

246.9

[M]+

618.26845

250.7

[M]-

618.26955

250.7

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

181467-56-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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