CID 122220

103613-84-9

Structural Information

Molecular Formula
C50H81N15O9
SMILES
CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC
InChI
InChI=1S/C50H81N15O9/c1-8-56-44(70)37(24-30(2)3)64-47(73)40(17-13-23-58-50(53)54)65(7)48(74)35(16-12-22-57-49(51)52)62-45(71)38(25-31(4)5)63-46(72)39(27-32-14-10-9-11-15-32)61-42(68)29-59-41(67)28-60-43(69)36(55-6)26-33-18-20-34(66)21-19-33/h9-11,14-15,18-21,30-31,35-40,55,66H,8,12-13,16-17,22-29H2,1-7H3,(H,56,70)(H,59,67)(H,60,69)(H,61,68)(H,62,71)(H,63,72)(H,64,73)(H4,51,52,57)(H4,53,54,58)/t35-,36-,37+,38-,39-,40-/m0/s1
InChIKey
JENWDDCMEATQSR-ONSKYXJOSA-N
Compound name
(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]pentanoyl]amino]-N-ethyl-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

115
Patents

1035.6342 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.6415 324.5
[M+Na]+ 1058.6234 333.7
[M+NH4]+ 1053.6680 335.8
[M+K]+ 1074.5974 318.7
[M-H]- 1034.6269 330.7
[M+Na-2H]- 1056.6089 352.0
[M]+ 1035.6337 335.2
[M]- 1035.6347 335.2
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