CID 155802057

Micropeptin lh1062

Structural Information

Molecular Formula
C53H78N10O13
SMILES
CCCCCCCC(=O)N[C@@H](CCC(=O)OC)C(=O)NC1C(OC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@H](N2[C@H](CC[C@H](C2=O)NC(=O)[C@H](NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C53H78N10O13/c1-7-8-9-10-14-19-41(65)57-37(25-27-43(67)75-6)47(69)61-45-32(4)76-52(74)44(31(2)3)60-48(70)39(29-34-20-22-35(64)23-21-34)62(5)51(73)40(30-33-16-12-11-13-17-33)63-42(66)26-24-38(50(63)72)59-46(68)36(58-49(45)71)18-15-28-56-53(54)55/h11-13,16-17,20-23,31-32,36-40,42,44-45,64,66H,7-10,14-15,18-19,24-30H2,1-6H3,(H,57,65)(H,58,71)(H,59,68)(H,60,70)(H,61,69)(H4,54,55,56)/t32?,36-,37+,38-,39-,40-,42+,44+,45?/m1/s1
InChIKey
GBJLMUFWWICUPN-KVDCAQDBSA-N
Compound name
methyl (4S)-5-[[(2R,5R,8S,15R,18R,21S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.575 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5823 328.8
[M+Na]+ 1085.5642 328.1
[M-H]- 1061.5677 321.3
[M+NH4]+ 1080.6088 325.9
[M+K]+ 1101.5382 310.1
[M+H-H2O]+ 1045.5723 299.6
[M+HCOO]- 1107.5732 325.5
[M+CH3COO]- 1121.5889 327.1
[M+Na-2H]- 1083.5497 347.7
[M]+ 1062.5745 344.7
[M]- 1062.5755 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.