CID 146683826

Mc-nfkaba

Structural Information

Molecular Formula
C52H68N8O14
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=C2NC=O)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C52H68N8O14/c1-10-36-49(68)56-37(21-20-28(2)24-29(3)42(74-9)25-34-16-12-11-13-17-34)30(4)45(64)57-39(51(70)71)22-23-43(63)60(8)33(7)48(67)54-32(6)47(66)58-40(26-41(62)35-18-14-15-19-38(35)53-27-61)50(69)59-44(52(72)73)31(5)46(65)55-36/h11-21,24,27,29-32,36-37,39-40,42,44H,7,10,22-23,25-26H2,1-6,8-9H3,(H,53,61)(H,54,67)(H,55,65)(H,56,68)(H,57,64)(H,58,66)(H,59,69)(H,70,71)(H,72,73)/b21-20+,28-24+/t29-,30-,31-,32+,36-,37-,39+,40-,42-,44+/m0/s1
InChIKey
USXZNWBTSVNVRL-NHEVINJRSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-8-[2-(2-formamidophenyl)-2-oxoethyl]-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

1028.4855 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.4928 305.5
[M+Na]+ 1051.4747 306.7
[M-H]- 1027.4782 297.3
[M+NH4]+ 1046.5193 301.9
[M+K]+ 1067.4487 279.5
[M+H-H2O]+ 1011.4828 271.7
[M+HCOO]- 1073.4837 302.1
[M+CH3COO]- 1087.4994 304.3
[M+Na-2H]- 1049.4602 312.2
[M]+ 1028.4850 315.7
[M]- 1028.4860 315.7
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.