CID 155802214

Schembl29884760

Structural Information

Molecular Formula
C48H75ClN10O13
SMILES
CCCCCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)[C@@H](C)CC)C)CC3=CC(=C(C=C3)OC)Cl)C(C)C)C
InChI
InChI=1S/C48H75ClN10O13/c1-9-11-12-15-35(60)53-31(18-21-37(62)63)42(65)57-39-27(6)72-47(70)38(25(3)4)56-43(66)33(24-28-16-19-34(71-8)29(49)23-28)58(7)46(69)40(26(5)10-2)59-36(61)20-17-32(45(59)68)55-41(64)30(54-44(39)67)14-13-22-52-48(50)51/h16,19,23,25-27,30-33,36,38-40,61H,9-15,17-18,20-22,24H2,1-8H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)/t26-,27-,30-,31+,32-,33-,36+,38-,39+,40+/m0/s1
InChIKey
NCIYGUIDUVAJPC-AYJNPUFISA-N
Compound name
(4R)-5-[[(2R,5S,8S,11S,12R,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1034.5204 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.5277 311.3
[M+Na]+ 1057.5096 309.6
[M-H]- 1033.5131 304.0
[M+NH4]+ 1052.5542 308.3
[M+K]+ 1073.4836 292.1
[M+H-H2O]+ 1017.5177 284.3
[M+HCOO]- 1079.5186 308.2
[M+CH3COO]- 1093.5343 310.2
[M+Na-2H]- 1055.4951 332.3
[M]+ 1034.5199 324.9
[M]- 1034.5209 324.9
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