CID 16072402

172097-85-7

Structural Information

Molecular Formula
C37H53NO13
SMILES
CC1=C(C2=C(C(=O)C=C(C2=O)NC(=O)C(C)CCC[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)C(CCO)OC)OC(=O)C)O)O)C3=C1O[C@](C3=O)(C)O)O
InChI
InChI=1S/C37H53NO13/c1-16(29(42)19(4)30(43)20(5)33(50-22(7)40)18(3)25(49-9)13-14-39)11-10-12-17(2)36(47)38-23-15-24(41)26-27(32(23)45)31(44)21(6)34-28(26)35(46)37(8,48)51-34/h15-20,25,29-30,33,39,42-44,48H,10-14H2,1-9H3,(H,38,47)/t16-,17?,18+,19+,20+,25?,29-,30+,33+,37-/m0/s1
InChIKey
FFPFEMCIBLAAKI-HKDDQFCWSA-N
Compound name
[(4R,5S,6R,7R,8R,9S,10S)-15-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-1,7,9-trihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

719.3517 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.35898 250.7
[M+Na]+ 742.34092 252.7
[M-H]- 718.34442 256.1
[M+NH4]+ 737.38552 254.2
[M+K]+ 758.31486 245.7
[M+H-H2O]+ 702.34896 236.2
[M+HCOO]- 764.34990 255.6
[M+CH3COO]- 778.36555 288.1
[M+Na-2H]- 740.32637 278.2
[M]+ 719.35115 278.4
[M]- 719.35225 278.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.