CID 135483831

Nsc233027

Structural Information

Molecular Formula
C51H66N4O13
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)OC)/C
InChI
InChI=1S/C51H66N4O13/c1-27-14-11-15-28(2)50(63)53-41-36(25-52-55-20-13-19-54(21-22-55)26-34-16-12-17-35(24-34)64-9)45(60)38-39(46(41)61)44(59)32(6)48-40(38)49(62)51(8,68-48)66-23-18-37(65-10)29(3)47(67-33(7)56)31(5)43(58)30(4)42(27)57/h11-12,14-18,23-25,27,29-31,37,42-43,47,57-61H,13,19-22,26H2,1-10H3,(H,53,63)/b14-11+,23-18+,28-15-,52-25+/t27-,29+,30+,31+,37-,42-,43+,47+,51-/m0/s1
InChIKey
IRVMSDPRGWVUEJ-MMNLLXMXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]iminomethyl]-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

942.46265 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.46993 285.9
[M+Na]+ 965.45187 287.5
[M-H]- 941.45537 278.2
[M+NH4]+ 960.49647 283.5
[M+K]+ 981.42581 265.6
[M+H-H2O]+ 925.45991 267.0
[M+HCOO]- 987.46085 284.4
[M+CH3COO]- 1001.4765 286.6
[M+Na-2H]- 963.43732 285.5
[M]+ 942.46210 296.1
[M]- 942.46320 296.1
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.