CID 447892

Any

Structural Information

Molecular Formula
C26H36N2O9
SMILES
CCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C(C)C
InChI
InChI=1S/C26H36N2O9/c1-6-7-8-10-18-22(37-24(32)14(2)3)16(5)36-26(34)20(15(4)35-25(18)33)28-23(31)17-11-9-12-19(21(17)30)27-13-29/h9,11-16,18,20,22,30H,6-8,10H2,1-5H3,(H,27,29)(H,28,31)/t15-,16+,18-,20+,22+/m1/s1
InChIKey
YMZYRWXYJQRPSD-GNEWFCMESA-N
Compound name
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.24207 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.24935 224.1
[M+Na]+ 543.23129 222.2
[M-H]- 519.23479 222.3
[M+NH4]+ 538.27589 222.4
[M+K]+ 559.20523 220.7
[M+H-H2O]+ 503.23933 213.4
[M+HCOO]- 565.24027 222.5
[M+CH3COO]- 579.25592 222.4
[M+Na-2H]- 541.21674 222.0
[M]+ 520.24152 222.2
[M]- 520.24262 222.2
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.