CID 146683801

[gly1,d-asp3,admadda5,dhb7]mc-lr

Structural Information

Molecular Formula
C48H70N10O13
SMILES
C/C=C\1/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C)CCCN=C(N)N)C(=O)O)CC(C)C
InChI
InChI=1S/C48H70N10O13/c1-8-32-43(64)52-25-41(62)55-36(21-26(2)3)45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)56-33(29(6)42(63)57-35(46(67)68)18-19-39(60)53-32)17-16-27(4)22-28(5)38(71-30(7)59)23-31-13-10-9-11-14-31/h8-11,13-14,16-17,22,26,28-29,33-38H,12,15,18-21,23-25H2,1-7H3,(H,52,64)(H,53,60)(H,54,61)(H,55,62)(H,56,65)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+,32-8-/t28-,29-,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey
KFIUIFFHYOQVQQ-LTBUHJIGSA-N
Compound name
(2Z,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]-2-ethylidene-19-methyl-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 302.8
[M+Na]+ 1017.5016 299.9
[M-H]- 993.50512 293.3
[M+NH4]+ 1012.5462 297.8
[M+K]+ 1033.4756 278.4
[M+H-H2O]+ 977.50966 267.3
[M+HCOO]- 1039.5106 297.9
[M+CH3COO]- 1053.5263 300.1
[M+Na-2H]- 1015.4871 312.5
[M]+ 994.51185 311.3
[M]- 994.51295 311.3
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.