CID 146684762

Mc-lhph

Structural Information

Molecular Formula
C53H73N7O12
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)CC(C)C)C(=O)O)C)CCC2=CC=CC=C2)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C53H73N7O12/c1-30(2)27-42-51(67)59-45(53(70)71)34(6)47(63)56-40(24-22-37-17-13-11-14-18-37)50(66)55-39(23-21-31(3)28-32(4)43(72-10)29-38-19-15-12-16-20-38)33(5)46(62)57-41(52(68)69)25-26-44(61)60(9)36(8)49(65)54-35(7)48(64)58-42/h11-21,23,28,30,32-35,39-43,45H,8,22,24-27,29H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)/b23-21+,31-28+/t32-,33-,34-,35+,39-,40-,41+,42-,43-,45+/m0/s1
InChIKey
LVCIVARPKLCTRB-OVBXAQJQSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-15-(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

999.53174 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5390 303.0
[M+Na]+ 1022.5210 305.6
[M-H]- 998.52446 294.6
[M+NH4]+ 1017.5656 299.7
[M+K]+ 1038.4949 276.8
[M+H-H2O]+ 982.52900 268.9
[M+HCOO]- 1044.5299 300.1
[M+CH3COO]- 1058.5456 302.4
[M+Na-2H]- 1020.5064 308.2
[M]+ 999.53119 314.7
[M]- 999.53229 314.7
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.