CID 146683821

Mc-kyna

Structural Information

Molecular Formula
C50H66N8O13
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(=O)C2=CC=CC=C2N)C(=O)O)C)C)C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C50H66N8O13/c1-26(23-27(2)40(71-9)24-33-15-11-10-12-16-33)19-20-36-28(3)43(61)55-37(49(67)68)21-22-41(60)58(8)32(7)47(65)53-31(6)46(64)56-38(25-39(59)34-17-13-14-18-35(34)51)48(66)57-42(50(69)70)29(4)44(62)52-30(5)45(63)54-36/h10-20,23,27-31,36-38,40,42H,7,21-22,24-25,51H2,1-6,8-9H3,(H,52,62)(H,53,65)(H,54,63)(H,55,61)(H,56,64)(H,57,66)(H,67,68)(H,69,70)/b20-19?,26-23+/t27-,28-,29-,30-,31+,36-,37+,38-,40-,42+/m0/s1
InChIKey
QXEKHQIBOJQMSZ-LNORAOGWSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-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

986.4749 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.48218 300.0
[M+Na]+ 1009.4641 301.6
[M-H]- 985.46762 291.6
[M+NH4]+ 1004.5087 296.6
[M+K]+ 1025.4381 274.9
[M+H-H2O]+ 969.47216 266.2
[M+HCOO]- 1031.4731 296.9
[M+CH3COO]- 1045.4888 299.2
[M+Na-2H]- 1007.4496 306.8
[M]+ 986.47435 311.4
[M]- 986.47545 311.4
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.