CID 91819892

(2s,3r,6s,8s,13s,16s)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one

Structural Information

Molecular Formula
C42H57NO7
SMILES
CC(=CCOC(C)(C)[C@@H]1C(C2C3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C(C5)C7=C(N6)C=CC8=C7CC9C(C8=O)C(OC9(C)C)(C)C)C)O)C)O)C
InChI
InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26?,28-,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1
InChIKey
XERCMAQJPCQQAO-ZQTVSYDPSA-N
Compound name
(2S,3R,6S,8S,13S,16S)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

687.4135 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.42078 243.9
[M+Na]+ 710.40272 251.4
[M-H]- 686.40622 248.0
[M+NH4]+ 705.44732 254.4
[M+K]+ 726.37666 249.2
[M+H-H2O]+ 670.41076 239.7
[M+HCOO]- 732.41170 230.1
[M+CH3COO]- 746.42735 246.2
[M+Na-2H]- 708.38817 272.7
[M]+ 687.41295 250.9
[M]- 687.41405 250.9
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.