CID 486829

Ctsqlaskpgc

Structural Information

Molecular Formula
C43H73N13O16S2
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CCC(=O)N)CO)[C@@H](C)O)N)C(=O)O)CCCCN)CO
InChI
InChI=1S/C43H73N13O16S2/c1-20(2)14-26-37(65)48-21(3)34(62)53-27(16-57)39(67)51-25(8-5-6-12-44)42(70)56-13-7-9-30(56)40(68)47-15-32(61)49-29(43(71)72)19-74-73-18-23(45)35(63)55-33(22(4)59)41(69)54-28(17-58)38(66)50-24(36(64)52-26)10-11-31(46)60/h20-30,33,57-59H,5-19,44-45H2,1-4H3,(H2,46,60)(H,47,68)(H,48,65)(H,49,61)(H,50,66)(H,51,67)(H,52,64)(H,53,62)(H,54,69)(H,55,63)(H,71,72)/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,33-/m0/s1
InChIKey
RLVSZHYOIGSDIP-MZEFAPQXSA-N
Compound name
(3S,6S,9S,12S,15S,18S,21S,24R,29R,35S)-24-amino-3-(4-aminobutyl)-15-(3-amino-3-oxopropyl)-21-[(1R)-1-hydroxyethyl]-6,18-bis(hydroxymethyl)-9-methyl-12-(2-methylpropyl)-2,5,8,11,14,17,20,23,31,34-decaoxo-26,27-dithia-1,4,7,10,13,16,19,22,30,33-decazabicyclo[33.3.0]octatriacontane-29-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1091.474 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1092.4813 281.3
[M+Na]+ 1114.4632 281.2
[M-H]- 1090.4667 267.6
[M+NH4]+ 1109.5078 276.0
[M+K]+ 1130.4372 263.7
[M+H-H2O]+ 1074.4713 250.1
[M+HCOO]- 1136.4722 276.3
[M+CH3COO]- 1150.4879 278.7
[M+Na-2H]- 1112.4487 282.3
[M]+ 1091.4735 282.3
[M]- 1091.4745 282.3
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.