CID 102602383

Phthoramycin

Structural Information

Molecular Formula
C40H68O12
SMILES
CC[C@H](C[C@H]1[C@H](CC[C@]2(O1)C[C@H]3[C@@H]([C@@H](O2)C[C@]4([C@@H](C[C@@H](CO4)C)/C=C/CCC[C@@]([C@@H](C[C@@H]([C@H]([C@@H]([C@](/C=C/C(=O)O3)(C)O)O)C)O)O)(C)O)O)C)C)O
InChI
InChI=1S/C40H68O12/c1-8-29(41)19-31-25(3)13-17-39(51-31)21-32-27(5)33(52-39)22-40(48)28(18-24(2)23-49-40)12-10-9-11-15-37(6,46)34(43)20-30(42)26(4)36(45)38(7,47)16-14-35(44)50-32/h10,12,14,16,24-34,36,41-43,45-48H,8-9,11,13,15,17-23H2,1-7H3/b12-10+,16-14+/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,36-,37+,38+,39+,40-/m0/s1
InChIKey
BNVZCZJOQPRHLO-SMUQHDSOSA-N
Compound name
(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,17S,18R,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

740.47107 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.47835 264.8
[M+Na]+ 763.46029 261.7
[M+NH4]+ 758.50489 262.7
[M+K]+ 779.43423 268.4
[M-H]- 739.46379 256.1
[M+Na-2H]- 761.44574 278.7
[M]+ 740.47052 261.1
[M]- 740.47162 261.1
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