CID 146683866

Mc-harhar

Structural Information

Molecular Formula
C51H79N13O12
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)CCCCN=C(N)N)C(=O)O)C)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C51H79N13O12/c1-28(26-29(2)39(76-8)27-34-16-10-9-11-17-34)20-21-35-30(3)42(66)62-38(48(72)73)22-23-40(65)64(7)33(6)45(69)58-32(5)44(68)61-37(19-13-15-25-57-51(54)55)47(71)63-41(49(74)75)31(4)43(67)60-36(46(70)59-35)18-12-14-24-56-50(52)53/h9-11,16-17,20-21,26,29-32,35-39,41H,6,12-15,18-19,22-25,27H2,1-5,7-8H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,71)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b21-20+,28-26+/t29-,30-,31-,32+,35-,36-,37-,38+,39-,41+/m0/s1
InChIKey
FNBUXGYDJOQZPB-IBUOYHJBSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[4-(diaminomethylideneamino)butyl]-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

1065.5972 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.6045 321.3
[M+Na]+ 1088.5864 318.2
[M-H]- 1064.5899 311.6
[M+NH4]+ 1083.6310 316.3
[M+K]+ 1104.5604 299.2
[M+H-H2O]+ 1048.5945 286.6
[M+HCOO]- 1110.5954 315.8
[M+CH3COO]- 1124.6111 317.4
[M+Na-2H]- 1086.5719 337.1
[M]+ 1065.5967 330.3
[M]- 1065.5977 330.3
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.