CID 44146122

Formadicin b disodium dihydrate

Structural Information

Molecular Formula
C30H34N4O15
SMILES
C1[C@H](C(=O)N1[C@H](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)C(C4=CC=C(C=C4)OCCC(C(=O)O)N)NC=O
InChI
InChI=1S/C30H34N4O15/c31-17(27(41)42)9-10-48-16-7-3-13(4-8-16)19(32-12-35)25(39)33-18-11-34(26(18)40)20(28(43)44)14-1-5-15(6-2-14)30(47)24(38)22(37)21(36)23(49-30)29(45)46/h1-8,12,17-24,36-38,47H,9-11,31H2,(H,32,35)(H,33,39)(H,41,42)(H,43,44)(H,45,46)/t17?,18-,19?,20-,21+,22+,23+,24-,30-/m1/s1
InChIKey
QOBMRQMRSBEQFK-OLWRXTIYSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[4-[(R)-[(3R)-3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-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

690.2021 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.20938 250.4
[M+Na]+ 713.19132 250.4
[M-H]- 689.19482 249.5
[M+NH4]+ 708.23592 251.1
[M+K]+ 729.16526 244.2
[M+H-H2O]+ 673.19936 232.5
[M+HCOO]- 735.20030 252.5
[M+CH3COO]- 749.21595 256.0
[M+Na-2H]- 711.17677 276.3
[M]+ 690.20155 268.6
[M]- 690.20265 268.6
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.