CID 20055050

(4e,6e,8e,10e,16e)-3-[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-18,19,21,23,25-pentahydroxy-12,13-dimethyl-15-oxo-14,27-dioxabicyclo[21.3.1]heptacosa-4,6,8,10,16-pentaene-26-carboxylic acid

Structural Information

Molecular Formula
C34H51NO14
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(C(/C=C/C(=O)OC(C(/C=C/C=C/C=C/C=C2)C)C)O)O)O)O)O)C(=O)O)O)N)O
InChI
InChI=1S/C34H51NO14/c1-18-10-8-6-4-5-7-9-11-22(48-33-31(42)29(35)30(41)20(3)47-33)15-26-28(32(43)44)25(39)17-34(45,49-26)16-21(36)14-24(38)23(37)12-13-27(40)46-19(18)2/h4-13,18-26,28-31,33,36-39,41-42,45H,14-17,35H2,1-3H3,(H,43,44)/b6-4+,7-5+,10-8+,11-9+,13-12+/t18?,19?,20-,21?,22?,23?,24?,25?,26?,28?,29+,30-,31+,33+,34?/m1/s1
InChIKey
QYCUGLCRIRALNM-MAZYJNMTSA-N
Compound name
(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

697.33093 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.33821 262.0
[M+Na]+ 720.32015 265.0
[M-H]- 696.32365 256.9
[M+NH4]+ 715.36475 261.5
[M+K]+ 736.29409 253.1
[M+H-H2O]+ 680.32819 240.9
[M+HCOO]- 742.32913 262.9
[M+CH3COO]- 756.34478 266.3
[M+Na-2H]- 718.30560 283.9
[M]+ 697.33038 269.5
[M]- 697.33148 269.5
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

patents stripe