CID 476640

Slnlretn

Structural Information

Molecular Formula
C38H67N13O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C38H67N13O15/c1-16(2)11-22(47-30(58)19(39)15-52)34(62)49-24(13-26(40)54)35(63)48-23(12-17(3)4)33(61)45-20(7-6-10-44-38(42)43)31(59)46-21(8-9-28(56)57)32(60)51-29(18(5)53)36(64)50-25(37(65)66)14-27(41)55/h16-25,29,52-53H,6-15,39H2,1-5H3,(H2,40,54)(H2,41,55)(H,45,61)(H,46,59)(H,47,58)(H,48,63)(H,49,62)(H,50,64)(H,51,60)(H,56,57)(H,65,66)(H4,42,43,44)/t18-,19+,20+,21+,22+,23+,24+,25+,29+/m1/s1
InChIKey
VEPXAOIIXDTNOD-RUMNYMTPSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

945.488 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.49528 296.9
[M+Na]+ 968.47722 283.3
[M-H]- 944.48072 303.0
[M+NH4]+ 963.52182 295.2
[M+K]+ 984.45116 287.2
[M+H-H2O]+ 928.48526 272.5
[M+HCOO]- 990.48620 294.4
[M+CH3COO]- 1004.5019 295.9
[M+Na-2H]- 966.46267 342.5
[M]+ 945.48745 318.0
[M]- 945.48855 318.0
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