PubChemLite - Eravacycline (C27H31FN4O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F

InChI

InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1

InChIKey

AKLMFDDQCHURPW-ISIOAQNYSA-N

Compound name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-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]+	559.21988	223.7
[M+Na]+	581.20182	226.8
[M-H]-	557.20532	225.1
[M+NH4]+	576.24642	230.0
[M+K]+	597.17576	225.0
[M+H-H2O]+	541.20986	216.6
[M+HCOO]-	603.21080	228.2
[M+CH3COO]-	617.22645	263.6
[M+Na-2H]-	579.18727	251.8
[M]+	558.21205	219.3
[M]-	558.21315	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.21988

223.7

[M+Na]+

581.20182

226.8

[M-H]-

557.20532

225.1

[M+NH4]+

576.24642

230.0

[M+K]+

597.17576

225.0

[M+H-H2O]+

541.20986

216.6

[M+HCOO]-

603.21080

228.2

[M+CH3COO]-

617.22645

263.6

[M+Na-2H]-

579.18727

251.8

[M]+

558.21205

219.3

[M]-

558.21315

219.3

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

Eravacycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe