CID 139589288

Refchem:924096

Structural Information

Molecular Formula
C58H97N15O17
SMILES
CCC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C(C)C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N)C2=CC=CC=C2)CO)[C@@H](C(=O)N)O)[C@H](C)O)C(C)C)CCCN=C(N)N
InChI
InChI=1S/C58H97N15O17/c1-12-30(10)23-36-50(82)65-34(19-16-20-63-58(61)62)49(81)70-39(28(6)7)53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(56(88)72-41(54(86)67-36)44(77)29(8)9)73-51(83)35(22-27(4)5)66-48(80)33(59)21-26(2)3/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30?,31-,33+,34+,35-,36-,37-,39-,40-,41-,42-,43-,44+,45-,46+/m0/s1
InChIKey
NVTYPLQREHKFOG-LTAFLNRISA-N
Compound name
(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylbutyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

0
Patents

1275.7186 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1276.7259 340.0
[M+Na]+ 1298.7078 331.5
[M-H]- 1274.7113 334.8
[M+NH4]+ 1293.7524 334.1
[M+K]+ 1314.6818 316.6
[M+H-H2O]+ 1258.7159 304.5
[M+HCOO]- 1320.7168 332.7
[M+CH3COO]- 1334.7325 333.5
[M+Na-2H]- 1296.6933 362.0
[M]+ 1275.7181 343.3
[M]- 1275.7191 343.3
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.