CID 146683851

Mc-mhtyr

Structural Information

Molecular Formula
C54H76N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](N(C(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)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/C54H76N10O13/c1-30(28-31(2)43(77-9)29-37-14-11-10-12-15-37)17-23-39-32(3)46(67)61-41(52(73)74)24-26-44(66)63(7)35(6)48(69)58-34(5)51(72)64(8)42(25-20-36-18-21-38(65)22-19-36)50(71)62-45(53(75)76)33(4)47(68)60-40(49(70)59-39)16-13-27-57-54(55)56/h10-12,14-15,17-19,21-23,28,31-34,39-43,45,65H,6,13,16,20,24-27,29H2,1-5,7-9H3,(H,58,69)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,73,74)(H,75,76)(H4,55,56,57)/b23-17+,30-28+/t31-,32-,33-,34+,39-,40-,41+,42-,43-,45+/m0/s1
InChIKey
DRRSPCNUSAQJEE-IGXABBBVSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,7,12,19-pentamethyl-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

1072.5593 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.5666 319.3
[M+Na]+ 1095.5485 320.2
[M-H]- 1071.5520 311.0
[M+NH4]+ 1090.5931 315.8
[M+K]+ 1111.5225 295.3
[M+H-H2O]+ 1055.5566 285.2
[M+HCOO]- 1117.5575 315.5
[M+CH3COO]- 1131.5732 317.3
[M+Na-2H]- 1093.5340 330.5
[M]+ 1072.5588 331.5
[M]- 1072.5598 331.5
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.