CID 3063878

Antibiotic tan 585a disodium dihydrate

Structural Information

Molecular Formula
C30H34N4O16
SMILES
C1C(C(=O)N1C(C2=CC=C(C=C2)[C@@]3([C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)C(=O)O)(NC=O)NC(=O)[C@@H](C4=CC=C(C=C4)OCCC(C(=O)O)N)O
InChI
InChI=1S/C30H34N4O16/c31-17(25(41)42)9-10-49-16-7-3-14(4-8-16)19(36)24(40)33-29(32-12-35)11-34(28(29)47)18(26(43)44)13-1-5-15(6-2-13)30(48)23(39)21(38)20(37)22(50-30)27(45)46/h1-8,12,17-23,36-39,48H,9-11,31H2,(H,32,35)(H,33,40)(H,41,42)(H,43,44)(H,45,46)/t17?,18?,19-,20+,21+,22+,23-,29?,30-/m1/s1
InChIKey
HBNJBAVRPGZQKC-NIDHOSAXSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxymethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.19696 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.20424 247.0
[M+Na]+ 729.18618 247.2
[M-H]- 705.18968 246.5
[M+NH4]+ 724.23078 247.8
[M+K]+ 745.16012 240.2
[M+H-H2O]+ 689.19422 229.4
[M+HCOO]- 751.19516 249.2
[M+CH3COO]- 765.21081 252.7
[M+Na-2H]- 727.17163 273.4
[M]+ 706.19641 263.8
[M]- 706.19751 263.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.