PubChemLite - Dysinosin d (C25H43N6O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N1[C@H]2C[C@@H]([C@H](C[C@H]2C[C@H]1C(=O)NCCC3=CC[N+](=C(N)N)C3)O)O)NC(=O)C(CO)OC

InChI

InChI=1S/C25H42N6O7/c1-13(2)21(29-23(36)20(12-32)38-3)24(37)31-16-10-19(34)18(33)9-15(16)8-17(31)22(35)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-34H,4,6-12H2,1-3H3,(H5,26,27,28,29,35,36)/p+1/t15-,16+,17+,18+,19+,20?,21?/m1/s1

InChIKey

YUWYJLZMNVWJKP-GEBGTVLDSA-O

Compound name

(2S,3aR,5S,6S,7aS)-N-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethyl]-5,6-dihydroxy-1-[2-[(3-hydroxy-2-methoxypropanoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

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]+	540.32662	221.6
[M+Na]+	562.30856	231.5
[M-H]-	538.31206	225.3
[M+NH4]+	557.35316	223.9
[M+K]+	578.28250	211.2
[M+H-H2O]+	522.31660	217.3
[M+HCOO]-	584.31754	232.5
[M+CH3COO]-	598.33319	247.7
[M+Na-2H]-	560.29401	248.8
[M]+	539.31879	260.4
[M]-	539.31989	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.32662

221.6

[M+Na]+

562.30856

231.5

[M-H]-

538.31206

225.3

[M+NH4]+

557.35316

223.9

[M+K]+

578.28250

211.2

[M+H-H2O]+

522.31660

217.3

[M+HCOO]-

584.31754

232.5

[M+CH3COO]-

598.33319

247.7

[M+Na-2H]-

560.29401

248.8

[M]+

539.31879

260.4

[M]-

539.31989

260.4

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

Dysinosin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe