CID 146684779

Mc-hphr

Structural Information

Molecular Formula
C53H74N10O12
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)CCC2=CC=CC=C2)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C53H74N10O12/c1-30(28-31(2)42(75-8)29-37-18-13-10-14-19-37)21-23-38-32(3)45(65)61-41(51(71)72)25-26-43(64)63(7)35(6)48(68)57-34(5)47(67)60-40(24-22-36-16-11-9-12-17-36)50(70)62-44(52(73)74)33(4)46(66)59-39(49(69)58-38)20-15-27-56-53(54)55/h9-14,16-19,21,23,28,31-34,38-42,44H,6,15,20,22,24-27,29H2,1-5,7-8H3,(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b23-21+,30-28+/t31-,32-,33-,34+,38-,39-,40-,41+,42-,44+/m0/s1
InChIKey
JBHWKMHTUYRELH-CKWYSMNFSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-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-8-(2-phenylethyl)-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

1042.5488 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.5561 313.4
[M+Na]+ 1065.5380 314.0
[M-H]- 1041.5415 304.4
[M+NH4]+ 1060.5826 309.6
[M+K]+ 1081.5120 289.9
[M+H-H2O]+ 1025.5461 278.3
[M+HCOO]- 1087.5470 309.5
[M+CH3COO]- 1101.5627 311.4
[M+Na-2H]- 1063.5235 323.7
[M]+ 1042.5483 326.0
[M]- 1042.5493 326.0
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.