CID 146684771

[d-phe1]mc-lr

Structural Information

Molecular Formula
C55H78N10O12
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)CC2=CC=CC=C2)CC(C)C)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/C55H78N10O12/c1-31(2)27-42-52(72)64-46(54(75)76)35(6)48(68)60-40(21-16-26-58-55(56)57)50(70)59-39(23-22-32(3)28-33(4)44(77-9)30-38-19-14-11-15-20-38)34(5)47(67)61-41(53(73)74)24-25-45(66)65(8)36(7)49(69)62-43(51(71)63-42)29-37-17-12-10-13-18-37/h10-15,17-20,22-23,28,31,33-35,39-44,46H,7,16,21,24-27,29-30H2,1-6,8-9H3,(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H,63,71)(H,64,72)(H,73,74)(H,75,76)(H4,56,57,58)/b23-22+,32-28+/t33-,34-,35-,39-,40-,41+,42-,43+,44-,46+/m0/s1
InChIKey
WSMOZMQKQAHELG-LONBYMFTSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-5-benzyl-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-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

1070.5801 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.5874 319.1
[M+Na]+ 1093.5693 319.6
[M-H]- 1069.5728 311.0
[M+NH4]+ 1088.6139 315.5
[M+K]+ 1109.5433 295.1
[M+H-H2O]+ 1053.5774 283.7
[M+HCOO]- 1115.5783 315.3
[M+CH3COO]- 1129.5940 317.1
[M+Na-2H]- 1091.5548 330.4
[M]+ 1070.5796 333.4
[M]- 1070.5806 333.4
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.