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 299.4
[M+Na]+ 854.18622 300.8
[M-H]- 830.18972 298.6
[M+NH4]+ 849.23082 300.3
[M+K]+ 870.16016 293.5
[M+H-H2O]+ 814.19426 284.2
[M+HCOO]- 876.19520 300.5
[M+CH3COO]- 890.21085 302.9
[M+Na-2H]- 852.17167 327.3
[M]+ 831.19645 313.9
[M]- 831.19755 313.9
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.