CID 101642109

[ser7]mc-htyr

Structural Information

Molecular Formula
C52H74N10O14
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@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CCC2=CC=C(C=C2)O)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/C52H74N10O14/c1-28(25-29(2)41(76-6)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)61-39(50(72)73)22-23-42(65)57-40(27-63)49(71)56-32(5)46(68)60-38(21-17-33-15-18-35(64)19-16-33)48(70)62-43(51(74)75)31(4)45(67)59-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,29-32,36-41,43,63-64H,10,13,17,21-24,26-27H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,68)(H,61,66)(H,62,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39+,40-,41-,43+/m0/s1
InChIKey
XDDLLCZTPLZHNO-ZOIKCHQHSA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-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

1062.5386 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5459 307.9
[M+Na]+ 1085.5278 307.5
[M-H]- 1061.5313 298.6
[M+NH4]+ 1080.5724 303.7
[M+K]+ 1101.5018 285.7
[M+H-H2O]+ 1045.5359 273.1
[M+HCOO]- 1107.5368 303.6
[M+CH3COO]- 1121.5525 305.7
[M+Na-2H]- 1083.5133 318.6
[M]+ 1062.5381 316.7
[M]- 1062.5391 316.7
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.