PubChemLite - Dihydrocarminomycin (C26H29NO10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(C)O)O)N)O

InChI

InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/t9-,10?,13-,15-,16-,21+,26-/m0/s1

InChIKey

YXBSCYMMPXQFDS-XELZYMDQSA-N

Compound name

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-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]+	516.18642	219.7
[M+Na]+	538.16836	224.5
[M-H]-	514.17186	220.9
[M+NH4]+	533.21296	224.9
[M+K]+	554.14230	223.9
[M+H-H2O]+	498.17640	211.8
[M+HCOO]-	560.17734	220.2
[M+CH3COO]-	574.19299	247.0
[M+Na-2H]-	536.15381	217.0
[M]+	515.17859	217.6
[M]-	515.17969	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.18642

219.7

[M+Na]+

538.16836

224.5

[M-H]-

514.17186

220.9

[M+NH4]+

533.21296

224.9

[M+K]+

554.14230

223.9

[M+H-H2O]+

498.17640

211.8

[M+HCOO]-

560.17734

220.2

[M+CH3COO]-

574.19299

247.0

[M+Na-2H]-

536.15381

217.0

[M]+

515.17859

217.6

[M]-

515.17969

217.6

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

Dihydrocarminomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe