CID 3009468

Nh2-asn-met-trp-gln-lys-val-gly-thr-pro-leu-cooh

Structural Information

Molecular Formula
C53H84N14O14S
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C53H84N14O14S/c1-27(2)22-38(53(80)81)64-50(77)39-15-11-20-67(39)52(79)44(29(5)68)65-42(71)26-59-51(78)43(28(3)4)66-48(75)34(14-9-10-19-54)61-46(73)35(16-17-40(56)69)62-49(76)37(23-30-25-58-33-13-8-7-12-31(30)33)63-47(74)36(18-21-82-6)60-45(72)32(55)24-41(57)70/h7-8,12-13,25,27-29,32,34-39,43-44,58,68H,9-11,14-24,26,54-55H2,1-6H3,(H2,56,69)(H2,57,70)(H,59,78)(H,60,72)(H,61,73)(H,62,76)(H,63,74)(H,64,77)(H,65,71)(H,66,75)(H,80,81)/t29-,32+,34+,35+,36+,37+,38+,39+,43+,44+/m1/s1
InChIKey
OZOBPXOZKNOJFQ-CWISNLIMSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1172.6012 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1173.6085 349.0
[M+Na]+ 1195.5904 340.2
[M-H]- 1171.5939 356.5
[M+NH4]+ 1190.6350 349.2
[M+K]+ 1211.5644 344.1
[M+H-H2O]+ 1155.5985 322.1
[M+HCOO]- 1217.5994 347.0
[M+CH3COO]- 1231.6151 347.1
[M+Na-2H]- 1193.5759 386.1
[M]+ 1172.6007 383.2
[M]- 1172.6017 383.2
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

No patent data available for this compound.