CID 6445917

Butanoic acid, 2-((1,2-dioxopropyl)amino)-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo(13.2.2)nonadeca-3,5,9,11-tetraene-7,13-diyl ester, (1s-(1r*,2s*,3e,5e,7r*,9e,11e,13r*,15s*,19s*))-

Structural Information

Molecular Formula
C33H45NO9
SMILES
CCCC(=O)O[C@H]\1C/C=C(\C=C/[C@H](C[C@@H]2[C@H](C(=O)[C@]([C@@H](/C=C(\C=C1)/C)NC(=O)C(=O)C)(C(=O)O2)C)C)OC(=O)CCC)/C
InChI
InChI=1S/C33H45NO9/c1-8-10-28(36)41-24-15-12-20(3)13-17-25(42-29(37)11-9-2)19-26-22(5)30(38)33(7,32(40)43-26)27(18-21(4)14-16-24)34-31(39)23(6)35/h12-14,16-18,22,24-27H,8-11,15,19H2,1-7H3,(H,34,39)/b16-14-,17-13-,20-12-,21-18-/t22-,24+,25-,26-,27-,33+/m1/s1
InChIKey
KYCSEMZXXCUSPU-DNUMYZPFSA-N
Compound name
[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-13-butanoyloxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-7-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.30945 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.31673 267.6
[M+Na]+ 622.29867 262.2
[M-H]- 598.30217 248.3
[M+NH4]+ 617.34327 272.3
[M+K]+ 638.27261 264.8
[M+H-H2O]+ 582.30671 268.7
[M+HCOO]- 644.30765 258.5
[M+CH3COO]- 658.32330 260.5
[M+Na-2H]- 620.28412 266.5
[M]+ 599.30890 274.7
[M]- 599.31000 274.7
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

patents stripe