CID 44448250

512-64-1

Structural Information

Molecular Formula
C51H64N12O12S2
SMILES
C[C@H]1C(=O)N(C2CSC(C(C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
InChI
InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1
InChIKey
AUJXLBOHYWTPFV-RQLJINDISA-N
Compound name
N-[(4S,7R,11S,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

342
References

5684
Patents

1100.4208 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.4281 302.9
[M+Na]+ 1123.4100 310.5
[M-H]- 1099.4135 291.9
[M+NH4]+ 1118.4546 301.4
[M+K]+ 1139.3840 277.7
[M+H-H2O]+ 1083.4181 276.7
[M+HCOO]- 1145.4190 301.6
[M+CH3COO]- 1159.4347 303.5
[M+Na-2H]- 1121.3955 304.6
[M]+ 1100.4203 327.6
[M]- 1100.4213 327.6
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

patents stripe