CID 146683838

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

Structural Information

Molecular Formula
C48H71N13O13
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)CCCN=C(N)N)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/C48H71N13O13/c1-26(22-27(2)37(74-30(5)62)23-31-12-8-7-9-13-31)16-17-32-28(3)41(66)59-35(45(70)71)18-19-40(65)61(6)29(4)42(67)55-25-39(64)57-34(15-11-21-54-48(51)52)44(69)60-36(46(72)73)24-38(63)56-33(43(68)58-32)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-28,32-37H,4,10-11,14-15,18-21,23-25H2,1-3,5-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,68)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,32-,33-,34-,35+,36+,37-/m0/s1
InChIKey
UBDNPCAZTHQJTO-KTRJARRNSA-N
Compound name
(8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-1,19-dimethyl-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

1037.5294 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.5367 310.2
[M+Na]+ 1060.5186 305.8
[M-H]- 1036.5221 300.8
[M+NH4]+ 1055.5632 305.0
[M+K]+ 1076.4926 288.0
[M+H-H2O]+ 1020.5267 274.8
[M+HCOO]- 1082.5276 304.7
[M+CH3COO]- 1096.5433 306.5
[M+Na-2H]- 1058.5041 325.6
[M]+ 1037.5289 318.7
[M]- 1037.5299 318.7
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.