CID 6451031

191152-90-6

Structural Information

Molecular Formula
C43H53NO16S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)SCCOC(=O)CCC(=O)O)/C
InChI
InChI=1S/C43H53NO16S/c1-19-11-10-12-20(2)42(55)44-32-36(52)30-29(37(53)40(32)61-18-17-57-28(48)14-13-27(46)47)31-39(24(6)35(30)51)60-43(8,41(31)54)58-16-15-26(56-9)21(3)38(59-25(7)45)23(5)34(50)22(4)33(19)49/h10-12,15-16,19,21-23,26,33-34,38,49-51H,13-14,17-18H2,1-9H3,(H,44,55)(H,46,47)/b11-10+,16-15+,20-12-/t19-,21+,22+,23+,26-,33-,34+,38+,43-/m0/s1
InChIKey
SHUCZWGLWWCLAY-FGOORJQKSA-N
Compound name
4-[2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]sulfanyl]ethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.30853 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.31581 268.6
[M+Na]+ 894.29775 274.7
[M-H]- 870.30125 266.4
[M+NH4]+ 889.34235 269.9
[M+K]+ 910.27169 259.6
[M+H-H2O]+ 854.30579 255.7
[M+HCOO]- 916.30673 271.2
[M+CH3COO]- 930.32238 273.9
[M+Na-2H]- 892.28320 273.9
[M]+ 871.30798 282.6
[M]- 871.30908 282.6
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.