CID 155801629

[admadda5]mc-rhar

Structural Information

Molecular Formula
C51H77N13O13
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)CCCN=C(N)N)C(=O)O)C)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C51H77N13O13/c1-27(25-28(2)39(77-33(7)65)26-34-15-10-9-11-16-34)19-20-35-29(3)42(67)62-38(48(73)74)21-22-40(66)64(8)32(6)45(70)58-31(5)44(69)61-37(18-14-24-57-51(54)55)47(72)63-41(49(75)76)30(4)43(68)60-36(46(71)59-35)17-12-13-23-56-50(52)53/h9-11,15-16,19-20,25,28-31,35-39,41H,6,12-14,17-18,21-24,26H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)(H4,52,53,56)(H4,54,55,57)/b20-19+,27-25+/t28-,29-,30-,31+,35-,36-,37-,38+,39-,41+/m0/s1
InChIKey
AJYXDJVURKMIBH-DBOZVMTDSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-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

1079.5764 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.5837 321.5
[M+Na]+ 1102.5656 317.6
[M-H]- 1078.5691 312.7
[M+NH4]+ 1097.6102 316.5
[M+K]+ 1118.5396 298.7
[M+H-H2O]+ 1062.5737 286.6
[M+HCOO]- 1124.5746 315.9
[M+CH3COO]- 1138.5903 317.5
[M+Na-2H]- 1100.5511 337.8
[M]+ 1079.5759 330.3
[M]- 1079.5769 330.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.