CID 135483830

Nsc184738

Structural Information

Molecular Formula
C50H64N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCCN(CC5)CC6=CC=CC=C6)/C
InChI
InChI=1S/C50H64N4O12/c1-27-15-13-16-28(2)49(62)52-40-35(25-51-54-21-14-20-53(22-23-54)26-34-17-11-10-12-18-34)44(59)37-38(45(40)60)43(58)32(6)47-39(37)48(61)50(8,66-47)64-24-19-36(63-9)29(3)46(65-33(7)55)31(5)42(57)30(4)41(27)56/h10-13,15-19,24-25,27,29-31,36,41-42,46,56-60H,14,20-23,26H2,1-9H3,(H,52,62)/b15-13+,24-19+,28-16-,51-25+/t27-,29+,30+,31+,36-,41-,42+,46+,50-/m0/s1
InChIKey
VACSLOPHKLHJGM-GCNPOCDUSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-benzyl-1,4-diazepan-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.4521 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.45938 282.4
[M+Na]+ 935.44132 283.9
[M-H]- 911.44482 274.6
[M+NH4]+ 930.48592 280.0
[M+K]+ 951.41526 262.5
[M+H-H2O]+ 895.44936 263.2
[M+HCOO]- 957.45030 281.0
[M+CH3COO]- 971.46595 283.3
[M+Na-2H]- 933.42677 281.8
[M]+ 912.45155 292.8
[M]- 912.45265 292.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.