CID 6451073

Nsc 239375

Structural Information

Molecular Formula
C38H45NO13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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]1OC=O)C)O)C)OC(=O)C)C)OC)C)C)O)/C
InChI
InChI=1S/C38H45NO13/c1-17-11-10-12-18(2)37(47)39-24-15-25(42)27-28(32(24)45)31(44)22(6)35-29(27)36(46)38(8,52-35)50-14-13-26(48-9)19(3)34(51-23(7)41)21(5)30(43)20(4)33(17)49-16-40/h10-17,19-21,26,30,33-34,43-44H,1-9H3,(H,39,47)/b11-10+,14-13+,18-12-/t17-,19+,20-,21+,26-,30+,33-,34+,38-/m0/s1
InChIKey
HWEBHJHXHLVOBR-NJDIRJKDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17-formyloxy-2,15-dihydroxy-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-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.28906 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.29634 267.1
[M+Na]+ 746.27828 272.3
[M-H]- 722.28178 263.3
[M+NH4]+ 741.32288 267.4
[M+K]+ 762.25222 257.9
[M+H-H2O]+ 706.28632 253.2
[M+HCOO]- 768.28726 268.8
[M+CH3COO]- 782.30291 271.6
[M+Na-2H]- 744.26373 269.0
[M]+ 723.28851 275.6
[M]- 723.28961 275.6
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.