PubChemLite - Nogalamycin compound b (C30H29NO10)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C=C5C(=C4C3=O)OC6(C(C(C(C5(O6)C)O)N(C)C)O)C)O)C(=O)OC

InChI

InChI=1S/C30H29NO10/c1-11-7-8-12-13(17(11)28(38)39-6)9-14-18(22(12)33)24(35)19-16(32)10-15-25(20(19)23(14)34)40-30(3)27(37)21(31(4)5)26(36)29(15,2)41-30/h7-10,21,26-27,32-33,36-37H,1-6H3

InChIKey

OBRZWGUUEBAZNK-UHFFFAOYSA-N

Compound name

methyl 23-(dimethylamino)-4,8,22,24-tetrahydroxy-1,12,21-trimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,10,12,14,18-octaene-13-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]+	564.18642	229.7
[M+Na]+	586.16836	237.4
[M-H]-	562.17186	233.1
[M+NH4]+	581.21296	238.1
[M+K]+	602.14230	239.4
[M+H-H2O]+	546.17640	219.8
[M+HCOO]-	608.17734	230.1
[M+CH3COO]-	622.19299	264.9
[M+Na-2H]-	584.15381	256.1
[M]+	563.17859	237.1
[M]-	563.17969	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.18642

229.7

[M+Na]+

586.16836

237.4

[M-H]-

562.17186

233.1

[M+NH4]+

581.21296

238.1

[M+K]+

602.14230

239.4

[M+H-H2O]+

546.17640

219.8

[M+HCOO]-

608.17734

230.1

[M+CH3COO]-

622.19299

264.9

[M+Na-2H]-

584.15381

256.1

[M]+

563.17859

237.1

[M]-

563.17969

237.1

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

Nogalamycin compound b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe