CID 169450720

Tcmcb07

Structural Information

Molecular Formula
C63H87N15O11
SMILES
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C1=O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)NC(C(C)C)C(=O)N7CCC[C@@H]7C(=O)N)NC(=O)C
InChI
InChI=1S/C63H87N15O11/c1-5-6-19-44(70-37(4)79)55(82)75-49-34-52(80)67-27-12-11-21-45(57(84)76-53(36(2)3)62(89)77-29-14-23-50(77)54(64)81)71-59(86)48(33-41-35-69-43-20-10-9-18-42(41)43)73-56(83)46(22-13-28-68-63(65)66)72-58(85)47(74-60(87)51-24-15-30-78(51)61(49)88)32-38-25-26-39-16-7-8-17-40(39)31-38/h7-10,16-18,20,25-26,31,35-36,44-51,53,69H,5-6,11-15,19,21-24,27-30,32-34H2,1-4H3,(H2,64,81)(H,67,80)(H,70,79)(H,71,86)(H,72,85)(H,73,83)(H,74,87)(H,75,82)(H,76,84)(H4,65,66,68)/t44-,45-,46-,47+,48-,49-,50+,51-,53?/m0/s1
InChIKey
MBDALAXLRYJVAO-YIHQDKBISA-N
Compound name
(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1229.6709 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1230.6782 316.4
[M+Na]+ 1252.6601 317.2
[M-H]- 1228.6636 310.4
[M+NH4]+ 1247.7047 314.6
[M+K]+ 1268.6341 309.5
[M+H-H2O]+ 1212.6682 281.5
[M+HCOO]- 1274.6691 313.7
[M+CH3COO]- 1288.6848 314.9
[M+Na-2H]- 1250.6456 326.7
[M]+ 1229.6704 338.9
[M]- 1229.6714 338.9
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.