CID 146684786

[d-ser1,d-asp3]mc-htyr

Structural Information

Molecular Formula
C52H72N10O14
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)CO)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C52H72N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)59-39(50(72)73)22-23-44(66)62(5)32(4)46(68)61-41(28-63)49(71)58-38(21-17-33-15-18-35(64)19-16-33)48(70)60-40(51(74)75)27-43(65)56-37(47(69)57-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-31,36-42,63-64H,4,10,13,17,21-24,26-28H2,1-3,5-6H3,(H,56,65)(H,57,69)(H,58,71)(H,59,67)(H,60,70)(H,61,68)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,36-,37-,38-,39+,40+,41+,42-/m0/s1
InChIKey
PCWWISFRULMTMQ-FEHBKQEESA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-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

1060.523 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5303 308.7
[M+Na]+ 1083.5122 308.3
[M-H]- 1059.5157 299.6
[M+NH4]+ 1078.5568 304.5
[M+K]+ 1099.4862 285.9
[M+H-H2O]+ 1043.5203 273.9
[M+HCOO]- 1105.5212 304.5
[M+CH3COO]- 1119.5369 306.5
[M+Na-2H]- 1081.4977 319.1
[M]+ 1060.5225 318.0
[M]- 1060.5235 318.0
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.