CID 146684773

[d-leu1]mc-hphr

Structural Information

Molecular Formula
C56H80N10O12
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(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)CCC2=CC=CC=C2)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/C56H80N10O12/c1-32(2)29-44-53(73)62-42(25-23-38-17-12-10-13-18-38)52(72)65-47(55(76)77)36(6)49(69)61-41(21-16-28-59-56(57)58)51(71)60-40(24-22-33(3)30-34(4)45(78-9)31-39-19-14-11-15-20-39)35(5)48(68)63-43(54(74)75)26-27-46(67)66(8)37(7)50(70)64-44/h10-15,17-20,22,24,30,32,34-36,40-45,47H,7,16,21,23,25-29,31H2,1-6,8-9H3,(H,60,71)(H,61,69)(H,62,73)(H,63,68)(H,64,70)(H,65,72)(H,74,75)(H,76,77)(H4,57,58,59)/b24-22+,33-30+/t34-,35-,36-,40-,41-,42-,43+,44+,45-,47+/m0/s1
InChIKey
ZDUORUGJYRAXQK-AWTKRBTQSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-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

1084.5957 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.6030 321.6
[M+Na]+ 1107.5849 322.1
[M-H]- 1083.5884 313.5
[M+NH4]+ 1102.6295 318.0
[M+K]+ 1123.5589 297.5
[M+H-H2O]+ 1067.5930 286.2
[M+HCOO]- 1129.5939 317.7
[M+CH3COO]- 1143.6096 319.4
[M+Na-2H]- 1105.5704 333.1
[M]+ 1084.5952 335.9
[M]- 1084.5962 335.9
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.