CID 5273316

Kpvslsyra

Structural Information

Molecular Formula
C46H77N13O13
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)N
InChI
InChI=1S/C46H77N13O13/c1-24(2)20-31(54-41(67)34(23-61)57-43(69)36(25(3)4)58-42(68)35-12-9-19-59(35)44(70)29(48)10-6-7-17-47)38(64)56-33(22-60)40(66)55-32(21-27-13-15-28(62)16-14-27)39(65)53-30(11-8-18-51-46(49)50)37(63)52-26(5)45(71)72/h13-16,24-26,29-36,60-62H,6-12,17-23,47-48H2,1-5H3,(H,52,63)(H,53,65)(H,54,67)(H,55,66)(H,56,64)(H,57,69)(H,58,68)(H,71,72)(H4,49,50,51)/t26-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
IZDABRQGASQIGG-FRWIXKJTSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1019.57635 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.5836 316.3
[M+Na]+ 1042.5656 306.4
[M-H]- 1018.5691 321.9
[M+NH4]+ 1037.6102 315.9
[M+K]+ 1058.5395 310.8
[M+H-H2O]+ 1002.5736 290.1
[M+HCOO]- 1064.5746 314.6
[M+CH3COO]- 1078.5902 315.7
[M+Na-2H]- 1040.5510 358.1
[M]+ 1019.5758 344.7
[M]- 1019.5769 344.7
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

No patent data available for this compound.