CID 155802264

[dmadda5]mc-y(ome)r

Structural Information

Molecular Formula
C52H72N10O14
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)CC2=CC(=C(C=C2)O)OC)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)O)/C
InChI
InChI=1S/C52H72N10O14/c1-27(23-28(2)40(64)25-33-13-10-9-11-14-33)16-18-35-29(3)44(66)59-37(50(72)73)19-21-42(65)62(7)32(6)47(69)56-31(5)46(68)60-38(24-34-17-20-39(63)41(26-34)76-8)49(71)61-43(51(74)75)30(4)45(67)58-36(48(70)57-35)15-12-22-55-52(53)54/h9-11,13-14,16-18,20,23,26,28-31,35-38,40,43,63-64H,6,12,15,19,21-22,24-25H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,67)(H,59,66)(H,60,68)(H,61,71)(H,72,73)(H,74,75)(H4,53,54,55)/b18-16+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,40-,43+/m0/s1
InChIKey
PIKGDNSGBMJTRE-GQSKQMPZSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8-[(4-hydroxy-3-methoxyphenyl)methyl]-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

1060.523 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5303 311.7
[M+Na]+ 1083.5122 311.9
[M-H]- 1059.5157 303.2
[M+NH4]+ 1078.5568 307.9
[M+K]+ 1099.4862 288.7
[M+H-H2O]+ 1043.5203 277.8
[M+HCOO]- 1105.5212 307.8
[M+CH3COO]- 1119.5369 309.7
[M+Na-2H]- 1081.4977 322.9
[M]+ 1060.5225 321.7
[M]- 1060.5235 321.7
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.