CID 146684700

[d-asp3,admadda5]mc-htyr

Structural Information

Molecular Formula
C53H72N10O14
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)C)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(=O)C)/C
InChI
InChI=1S/C53H72N10O14/c1-29(26-30(2)43(77-34(6)64)27-36-12-9-8-10-13-36)15-21-38-31(3)46(68)61-41(51(73)74)23-24-45(67)63(7)33(5)48(70)57-32(4)47(69)60-40(22-18-35-16-19-37(65)20-17-35)50(72)62-42(52(75)76)28-44(66)58-39(49(71)59-38)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-32,38-43,65H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,57,70)(H,58,66)(H,59,71)(H,60,69)(H,61,68)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1
InChIKey
NHGHJQQZDIDSCY-SNWASLKVSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-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

1072.523 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.5303 312.6
[M+Na]+ 1095.5122 312.0
[M-H]- 1071.5157 304.5
[M+NH4]+ 1090.5568 308.6
[M+K]+ 1111.4862 288.7
[M+H-H2O]+ 1055.5203 277.5
[M+HCOO]- 1117.5212 308.5
[M+CH3COO]- 1131.5369 310.4
[M+Na-2H]- 1093.4977 323.5
[M]+ 1072.5225 323.8
[M]- 1072.5235 323.8
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.