CID 129900564

3-[(3s,6s,9s,12s,15s,18s,21s)-21-(carboxymethyl)-3,15,18-triisobutyl-9,12-diisopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]propanoic acid

Structural Information

Molecular Formula
C52H91N7O13
SMILES
CC(C)CCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CCC(=O)O)C(C)C)C(C)C)CC(C)C)CC(C)C)CC(=O)O
InChI
InChI=1S/C52H91N7O13/c1-29(2)20-18-16-14-13-15-17-19-21-35-27-41(60)53-39(28-43(63)64)48(67)55-37(24-30(3)4)47(66)56-38(25-31(5)6)49(68)58-45(34(11)12)51(70)59-44(33(9)10)50(69)54-36(22-23-42(61)62)46(65)57-40(26-32(7)8)52(71)72-35/h29-40,44-45H,13-28H2,1-12H3,(H,53,60)(H,54,69)(H,55,67)(H,56,66)(H,57,65)(H,58,68)(H,59,70)(H,61,62)(H,63,64)/t35?,36-,37-,38-,39-,40-,44-,45-/m0/s1
InChIKey
XAXXDZSOKTZHOT-OKOHYITFSA-N
Compound name
3-[(3S,6S,9S,12S,15S,18S,21S)-21-(carboxymethyl)-3,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-9,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1021.6675 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.6748 315.4
[M+Na]+ 1044.6567 313.6
[M-H]- 1020.6602 305.8
[M+NH4]+ 1039.7013 310.5
[M+K]+ 1060.6307 287.4
[M+H-H2O]+ 1004.6648 284.9
[M+HCOO]- 1066.6657 310.6
[M+CH3COO]- 1080.6814 312.6
[M+Na-2H]- 1042.6422 322.6
[M]+ 1021.6670 320.4
[M]- 1021.6680 320.4
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.