CID 146684759

[nme-ser7]mc-ry

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](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CCCN=C(N)N)C(=O)O)C)CC2=CC=C(C=C2)O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C52H74N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)58-37(14-11-23-55-52(53)54)47(69)61-43(51(74)75)31(4)45(67)60-39(48(70)57-36)25-34-16-18-35(64)19-17-34/h8-10,12-13,15-20,24,29-32,36-41,43,63-64H,11,14,21-23,25-27H2,1-7H3,(H,56,71)(H,57,70)(H,58,68)(H,59,66)(H,60,67)(H,61,69)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,41-,43+/m0/s1
InChIKey
FITCZJBNFWEOSI-SNPRYZSRSA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5459 311.3
[M+Na]+ 1085.5278 311.3
[M-H]- 1061.5313 302.4
[M+NH4]+ 1080.5724 307.3
[M+K]+ 1101.5018 288.5
[M+H-H2O]+ 1045.5359 277.0
[M+HCOO]- 1107.5368 307.2
[M+CH3COO]- 1121.5525 309.2
[M+Na-2H]- 1083.5133 322.2
[M]+ 1062.5381 321.0
[M]- 1062.5391 321.0
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.