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 248.8
[M+Na]+ 713.19132 251.9
[M+NH4]+ 708.23592 252.0
[M+K]+ 729.16526 251.2
[M-H]- 689.19482 245.7
[M+Na-2H]- 711.17677 270.2
[M]+ 690.20155 250.3
[M]- 690.20265 250.3
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.