CID 154700157

Ns00117865

Structural Information

Molecular Formula
C37H47NO10S
SMILES
C[C@@](CCC1=CC=CS1)(C2C[C@]34CC[C@@]2(C5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)OC8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O5)CC9CC9)OC)O
InChI
InChI=1S/C37H47NO10S/c1-34(44,10-9-21-4-3-15-49-21)23-17-35-11-12-37(23,45-2)33-36(35)13-14-38(18-19-5-6-19)24(35)16-20-7-8-22(29(48-33)25(20)36)46-32-28(41)26(39)27(40)30(47-32)31(42)43/h3-4,7-8,15,19,23-24,26-28,30,32-33,39-41,44H,5-6,9-14,16-18H2,1-2H3,(H,42,43)/t23?,24-,26+,27+,28-,30+,32?,33?,34-,35+,36+,37-/m1/s1
InChIKey
ZYHGUKWCAIYINU-PRLQKGFMSA-N
Compound name
(2S,3S,4S,5R)-6-[[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-4-thiophen-2-ylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

697.29205 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.299326 245.6
[M+Na]+ 720.281268 252.4
[M-H]- 696.284774 242.5
[M+NH4]+ 715.325873 248.1
[M+K]+ 736.255208 251.6
[M+H-H2O]+ 680.289310 236.0
[M+HCOO]- 742.290251 249.8
[M+CH3COO]- 756.305901 253.2
[M+Na-2H]- 718.266716 256.2
[M]+ 697.29150142 257.3
[M]- 697.29259858 257.3
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.