CID 5481858

Sch56036

Structural Information

Molecular Formula
C30H31NO8
SMILES
CCC(C)C1=CC2=CC3=C(C4=C(CC3)C(=C5C(=C4O)C(=O)[C@H]6[C@H](C=C[C@H]([C@H]6O5)O)O)OC)C(=C2C(=O)N1C)O
InChI
InChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3/t12?,17-,18+,22+,28+/m0/s1
InChIKey
TYKMOHZJXOSHLY-UQTBBHHISA-N
Compound name
(18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.20496 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.21224 229.8
[M+Na]+ 556.19418 236.7
[M-H]- 532.19768 231.7
[M+NH4]+ 551.23878 234.9
[M+K]+ 572.16812 233.8
[M+H-H2O]+ 516.20222 219.1
[M+HCOO]- 578.20316 230.1
[M+CH3COO]- 592.21881 234.1
[M+Na-2H]- 554.17963 227.6
[M]+ 533.20441 232.8
[M]- 533.20551 232.8
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.