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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.