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]+ 995.519676 306.1
[M+Na]+ 1017.501618 303.7
[M-H]- 993.505124 297.0
[M+NH4]+ 1012.546223 301.4
[M+K]+ 1033.475558 281.1
[M+H-H2O]+ 977.509660 271.1
[M+HCOO]- 1039.510601 301.4
[M+CH3COO]- 1053.526251 303.5
[M+Na-2H]- 1015.487066 316.0
[M]+ 994.51185142 315.5
[M]- 994.51294858 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.