CID 155802390

Micropeptin t1

Structural Information

Molecular Formula
C55H70N8O13
SMILES
CCCCCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1[C@@H](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)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CNC6=CC=CC=C65)C(C)C)C
InChI
InChI=1S/C55H70N8O13/c1-6-7-9-18-44(65)57-39(24-26-46(67)68)49(69)61-48-32(4)76-55(75)47(31(2)3)60-51(71)42(29-35-30-56-38-17-13-12-16-37(35)38)62(5)54(74)43(28-33-14-10-8-11-15-33)63-45(66)25-23-40(53(63)73)58-50(70)41(59-52(48)72)27-34-19-21-36(64)22-20-34/h8,10-17,19-22,30-32,39-43,45,47-48,56,64,66H,6-7,9,18,23-29H2,1-5H3,(H,57,65)(H,58,70)(H,59,72)(H,60,71)(H,61,69)(H,67,68)/t32-,39+,40-,41-,42-,43-,45+,47-,48-/m0/s1
InChIKey
WECHBPBIWSIRMG-HZNZKCKDSA-N
Compound name
(4R)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-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-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1050.5062 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.5135 308.3
[M+Na]+ 1073.4954 312.2
[M-H]- 1049.4989 301.8
[M+NH4]+ 1068.5400 307.2
[M+K]+ 1089.4694 293.4
[M+H-H2O]+ 1033.5035 279.7
[M+HCOO]- 1095.5044 307.2
[M+CH3COO]- 1109.5201 309.2
[M+Na-2H]- 1071.4809 316.4
[M]+ 1050.5057 328.0
[M]- 1050.5067 328.0
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.