CID 154699687

Ipscpjkwffxcss-grgqxyncsa-n

Structural Information

Molecular Formula
C51H79NO14
SMILES
C[C@@H]/1C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@@H](C(C[C@H](O3)C[C@H](C(=CC=C/C=C1)C)OC)O)C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C
InChI
InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)42(62-8)27-37-26-41(55)35(7)51(61,66-37)48(58)49(59)52-21-15-14-18-38(52)50(60)65-43(32(4)24-36-19-20-39(53)44(25-36)63-9)28-40(54)31(3)23-34(6)46(57)47(64-10)45(56)33(5)22-29/h11-13,16-17,23,29,31-33,35-39,41-44,46-47,53,55,57,61H,14-15,18-22,24-28H2,1-10H3/b13-11?,16-12-,30-17?,34-23-/t29-,31+,32+,33+,35+,36-,37-,38-,39+,41?,42+,43-,44+,46+,47-,51+/m0/s1
InChIKey
IPSCPJKWFFXCSS-GRGQXYNCSA-N
Compound name
(1R,9S,12S,15R,16Z,18R,19R,21R,23R,24Z,30R,32S,35R)-1,18,34-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

929.55005 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.557326 306.0
[M+Na]+ 952.539268 310.3
[M-H]- 928.542774 301.2
[M+NH4]+ 947.583873 305.0
[M+K]+ 968.513208 288.6
[M+H-H2O]+ 912.547310 281.0
[M+HCOO]- 974.548251 305.6
[M+CH3COO]- 988.563901 308.0
[M+Na-2H]- 950.524716 324.5
[M]+ 929.54950142 313.3
[M]- 929.55059858 313.3
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.