CID 170456046

2-[[3-[3-[(1s,5s,6r,7s,9s,10s)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid

Structural Information

Molecular Formula
C26H30N2O8
SMILES
C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)NCC(=O)O)O)O2
InChI
InChI=1S/C26H30N2O8/c1-24(17(30)5-8-26-10-13-9-16(22(24)26)36-25(13,2)12-26)7-6-18(31)28-20-15(29)4-3-14(21(20)34)23(35)27-11-19(32)33/h3-5,8,13,16,22,29,34H,6-7,9-12H2,1-2H3,(H,27,35)(H,28,31)(H,32,33)/t13-,16+,22+,24-,25+,26+/m1/s1
InChIKey
WOQDEYFPRGEWHM-YIOZMOQQSA-N
Compound name
2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.20023 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.207506 206.1
[M+Na]+ 521.189448 207.5
[M-H]- 497.192954 205.2
[M+NH4]+ 516.234053 222.9
[M+K]+ 537.163388 206.1
[M+H-H2O]+ 481.197490 202.0
[M+HCOO]- 543.198431 208.9
[M+CH3COO]- 557.214081 245.8
[M+Na-2H]- 519.174896 210.1
[M]+ 498.19968142 211.5
[M]- 498.20077858 211.5
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.