CID 146683823

Mc-kynaba

Structural Information

Molecular Formula
C51H68N8O13
SMILES
CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)CC(=O)C2=CC=CC=C2N)C)C)C(=O)O)C)C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H68N8O13/c1-10-36-48(66)55-37(21-20-27(2)24-28(3)41(72-9)25-33-16-12-11-13-17-33)29(4)44(62)56-38(50(68)69)22-23-42(61)59(8)32(7)47(65)53-31(6)46(64)57-39(26-40(60)34-18-14-15-19-35(34)52)49(67)58-43(51(70)71)30(5)45(63)54-36/h11-21,24,28-31,36-39,41,43H,7,10,22-23,25-26,52H2,1-6,8-9H3,(H,53,65)(H,54,63)(H,55,66)(H,56,62)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-20?,27-24+/t28-,29-,30-,31+,36-,37-,38+,39-,41-,43+/m0/s1
InChIKey
RLKQRHBFVMIWTE-BHNQSNMOSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-15-ethyl-18-[(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

1000.4906 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.4979 302.5
[M+Na]+ 1023.4798 304.2
[M-H]- 999.48332 294.1
[M+NH4]+ 1018.5244 299.1
[M+K]+ 1039.4538 277.3
[M+H-H2O]+ 983.48786 268.7
[M+HCOO]- 1045.4888 299.4
[M+CH3COO]- 1059.5045 301.6
[M+Na-2H]- 1021.4653 309.4
[M]+ 1000.4901 313.9
[M]- 1000.4911 313.9
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.