CID 101763505

Salmochelin mge

Structural Information

Molecular Formula
C36H37N3O20
SMILES
C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C5=C(C(=CC=C5)O)O
InChI
InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1
InChIKey
OZCSADRHPOQOPI-AEZKMRPASA-N
Compound name
N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

831.197 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.20428 275.8
[M+Na]+ 854.18622 277.8
[M+NH4]+ 849.23082 278.4
[M+K]+ 870.16016 281.2
[M-H]- 830.18972 272.4
[M+Na-2H]- 852.17167 300.5
[M]+ 831.19645 277.0
[M]- 831.19755 277.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.