CID 5273900

Nh2-lys-pro-lys-gln-ile-lys-pro-pro-leu-pro-ser-val-cooh

Structural Information

Molecular Formula
C63H110N16O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)N
InChI
InChI=1S/C63H110N16O15/c1-7-38(6)51(75-53(83)41(25-26-49(68)81)69-52(82)40(19-9-12-28-65)70-55(85)45-21-14-30-76(45)59(89)39(67)18-8-11-27-64)58(88)71-42(20-10-13-29-66)60(90)79-33-17-24-48(79)62(92)78-32-16-23-47(78)56(86)72-43(34-36(2)3)61(91)77-31-15-22-46(77)57(87)73-44(35-80)54(84)74-50(37(4)5)63(93)94/h36-48,50-51,80H,7-35,64-67H2,1-6H3,(H2,68,81)(H,69,82)(H,70,85)(H,71,88)(H,72,86)(H,73,87)(H,74,84)(H,75,83)(H,93,94)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
InChIKey
NXBHIJYEEORWJJ-DBTLZAQFSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1330.8336 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1331.8409 364.4
[M+Na]+ 1353.8228 351.5
[M-H]- 1329.8263 369.4
[M+NH4]+ 1348.8674 361.8
[M+K]+ 1369.7968 360.7
[M+H-H2O]+ 1313.8309 334.9
[M+HCOO]- 1375.8318 359.0
[M+CH3COO]- 1389.8475 358.6
[M+Na-2H]- 1351.8083 394.4
[M]+ 1330.8331 382.3
[M]- 1330.8341 382.3
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.