CID 146683834

[gly1,d-asp3,admadda5]mc-lr

Structural Information

Molecular Formula
C48H70N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C48H70N10O13/c1-26(2)21-36-45(66)57-37(47(69)70)24-39(60)53-34(15-12-20-51-48(49)50)44(65)55-33(17-16-27(3)22-28(4)38(71-31(7)59)23-32-13-10-9-11-14-32)29(5)42(63)56-35(46(67)68)18-19-41(62)58(8)30(6)43(64)52-25-40(61)54-36/h9-11,13-14,16-17,22,26,28-29,33-38H,6,12,15,18-21,23-25H2,1-5,7-8H3,(H,52,64)(H,53,60)(H,54,61)(H,55,65)(H,56,63)(H,57,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+/t28-,29-,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey
BUNWICSOQSWSFW-HPRKGSLFSA-N
Compound name
(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]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-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

994.5124 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.51968 306.1
[M+Na]+ 1017.5016 303.7
[M-H]- 993.50512 297.0
[M+NH4]+ 1012.5462 301.4
[M+K]+ 1033.4756 281.1
[M+H-H2O]+ 977.50966 271.1
[M+HCOO]- 1039.5106 301.4
[M+CH3COO]- 1053.5263 303.5
[M+Na-2H]- 1015.4871 316.0
[M]+ 994.51185 315.5
[M]- 994.51295 315.5
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.