CID 146683828

Mc-oiar

Structural Information

Molecular Formula
C54H73N11O13
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)C)CC2C3=CC=CC=C3NC2=O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C54H73N11O13/c1-28(25-29(2)42(78-8)26-34-15-10-9-11-16-34)20-21-37-30(3)45(67)62-40(52(74)75)22-23-43(66)65(7)33(6)48(70)58-32(5)47(69)63-41(27-36-35-17-12-13-18-38(35)60-49(36)71)51(73)64-44(53(76)77)31(4)46(68)61-39(50(72)59-37)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,29-32,36-37,39-42,44H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,58,70)(H,59,72)(H,60,71)(H,61,68)(H,62,67)(H,63,69)(H,64,73)(H,74,75)(H,76,77)(H4,55,56,57)/b21-20+,28-25+/t29-,30-,31-,32+,36?,37-,39-,40+,41-,42-,44+/m0/s1
InChIKey
RTWKALOUNJLWMT-JFXBHVICSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-[(2-oxo-1,3-dihydroindol-3-yl)methyl]-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

1083.539 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1084.5463 311.8
[M+Na]+ 1106.5282 312.2
[M-H]- 1082.5317 302.3
[M+NH4]+ 1101.5728 307.9
[M+K]+ 1122.5022 291.9
[M+H-H2O]+ 1066.5363 277.7
[M+HCOO]- 1128.5372 307.7
[M+CH3COO]- 1142.5529 309.6
[M+Na-2H]- 1104.5137 317.1
[M]+ 1083.5385 322.3
[M]- 1083.5395 322.3
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.