CID 146684760

Mc-ry(ome)

Structural Information

Molecular Formula
C53H74N10O14
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CC2=CC(=C(C=C2)O)OC)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C53H74N10O14/c1-28(24-29(2)41(76-8)26-34-14-11-10-12-15-34)17-19-36-30(3)45(66)60-38(51(72)73)20-22-43(65)63(7)33(6)48(69)57-32(5)47(68)59-37(16-13-23-56-53(54)55)49(70)62-44(52(74)75)31(4)46(67)61-39(50(71)58-36)25-35-18-21-40(64)42(27-35)77-9/h10-12,14-15,17-19,21,24,27,29-32,36-39,41,44,64H,6,13,16,20,22-23,25-26H2,1-5,7-9H3,(H,57,69)(H,58,71)(H,59,68)(H,60,66)(H,61,67)(H,62,70)(H,72,73)(H,74,75)(H4,54,55,56)/b19-17+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,41-,44+/m0/s1
InChIKey
KVGCOYJJGOCUHW-IQEZPTFASA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxy-3-methoxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1074.5386 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5459 316.0
[M+Na]+ 1097.5278 316.3
[M-H]- 1073.5313 307.6
[M+NH4]+ 1092.5724 312.2
[M+K]+ 1113.5018 292.3
[M+H-H2O]+ 1057.5359 282.0
[M+HCOO]- 1119.5368 312.0
[M+CH3COO]- 1133.5525 313.9
[M+Na-2H]- 1095.5133 327.0
[M]+ 1074.5381 326.4
[M]- 1074.5391 326.4
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.