PubChemLite - Sungeidine a (C30H19NO3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@H]4C5=C(C=CC=C25)C6=C7C=CC(=CC7=C8C9=C(C=CC(=C69)N4C3)C(=O)S8)O

InChI

InChI=1S/C30H19NO3S/c1-12-9-21(33)23-15-3-2-4-16-24-14-6-5-13(32)10-18(14)29-26-17(30(34)35-29)7-8-20(27(24)26)31-11-19(23)22(12)28(31)25(15)16/h2-10,19,22-23,28,32H,11H2,1H3/t19-,22-,23-,28+/m0/s1

InChIKey

LWKFDGQRSRTLMH-CBGTVWSLSA-N

Compound name

(8R,9R,13R,14S)-26-hydroxy-10-methyl-22-thia-16-azanonacyclo[18.9.2.02,7.06,13.08,16.09,14.017,30.023,31.024,29]hentriaconta-1(29),2(7),3,5,10,17(30),18,20(31),23,25,27-undecaene-12,21-dione

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]+	474.11583	211.5
[M+Na]+	496.09777	220.9
[M-H]-	472.10127	218.2
[M+NH4]+	491.14237	229.3
[M+K]+	512.07171	215.0
[M+H-H2O]+	456.10581	207.2
[M+HCOO]-	518.10675	214.7
[M+CH3COO]-	532.12240	218.8
[M+Na-2H]-	494.08322	212.2
[M]+	473.10800	217.5
[M]-	473.10910	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.11583

211.5

[M+Na]+

496.09777

220.9

[M-H]-

472.10127

218.2

[M+NH4]+

491.14237

229.3

[M+K]+

512.07171

215.0

[M+H-H2O]+

456.10581

207.2

[M+HCOO]-

518.10675

214.7

[M+CH3COO]-

532.12240

218.8

[M+Na-2H]-

494.08322

212.2

[M]+

473.10800

217.5

[M]-

473.10910

217.5

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

Sungeidine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe