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]+ 698.29933 245.6
[M+Na]+ 720.28127 252.4
[M-H]- 696.28477 242.5
[M+NH4]+ 715.32587 248.1
[M+K]+ 736.25521 251.6
[M+H-H2O]+ 680.28931 236.0
[M+HCOO]- 742.29025 249.8
[M+CH3COO]- 756.30590 253.2
[M+Na-2H]- 718.26672 256.2
[M]+ 697.29150 257.3
[M]- 697.29260 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.